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Pepstatin

PubChem CID: 5478883

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Compound Synonyms Pepstatin A, pepstatin, 26305-03-3, Pepstatine, Pepstatina, Ahpatinin C, Pepstatinum, Procidin S 735A, Pepstatin (VAN), Pepsin inhibitor S 735A, Pepstatin (nonspecific), Pepstatin [USAN:INN], Pepstatine [INN-French], Pepstatinum [INN-Latin], Pepstatina [INN-Spanish], CCRIS 3603, V6Y2T27Q1U, DTXSID7046095, PEPSTATIN [INN], PEPSTATIN [MI], PEPSTATIN [USAN], EINECS 247-600-0, (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid, NSC 272671, NSC-272671, PEPSTATIN [WHO-DD], BRN 2201362, 39324-30-6, Iva-Val-Val-Sta-Ala-Sta-OH, MLS002222329, CHEBI:7989, CHEMBL296588, DTXCID5026095, L-Alaninamide,N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-, NCGC00161670-06, Pepstatine (INN-French), Pepstatinum (INN-Latin), Pepstatina (INN-Spanish), (6S,9S,12S,13S,17S,20S,21S)-13,21-dihydroxy-12,20-diisobutyl-6,9-diisopropyl-2,17-dimethyl-4,7,10,15,18-pentaoxo-5,8,11,16,19-pentaazatricosan-23-oic acid, 3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoic acid, Heptanoic acid, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-3-hydroxy-6-methyl-4-aminoheptanoyl-L-alanyl-(3S,4S)-3-hydroxy-6-methyl-4-amino-, L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-, N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-gamma-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-gamma-aminoheptanoic acid, MFCD00060740, NSC272671, (3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid, L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-((1S)-1-((1S)-2-carboxy-1-hydroxyethyl)-3-methylbutyl)-, L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(4-((2-((1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl)amino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(R*(R*(R*)))))-, N-(3-methylbutanoyl)-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]amino}-1-oxopropan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide, N-[(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl]-4-amino-3-hydroxy-6-methylheptanoic acid, SMR000059191, C34H63N5O9, UNII-V6Y2T27Q1U, 1lyb, 1sme, 6apr, (3S,4S)-3-hydroxy-4-(((2S)-2-(((3S,4S)-3-hydroxy-6-methyl-4-(((2S)-3-methyl-2-(((2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl)amino)butanoyl)amino)heptanoyl)amino)propanoyl)amino)-6-methylheptanoic acid, L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-((1S)-1-((1S)-2-carboxy-1-hydroxyethyl)-3-methylbutyl)-, N-(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl-4-amino-3-hydroxy-6-methylheptanoic acid, N-(3-methylbutanoyl)-L-valyl-N-((3S,4S)-1-(((2S)-1-(((2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl)amino)-1-oxopropan-2-yl)amino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl)-L-valinamide, CAS-26305-03-3, 4er2, Pepstatin (USAN/INN), Prestwick3_000405, Iva-Val-Val-Sta-Ala-Sta, UPCMLD-DP141, SCHEMBL50324, BDBM912, BSPBio_000330, BSPBio_001000, KBioGR_000340, KBioSS_000340, MLS000069747, MLS002207302, MLS006010748, BPBio1_000364, SCHEMBL19469525, UPCMLD-DP141:001, UPCMLD-DP141:002, KBio2_000340, KBio2_002908, KBio2_005476, KBio3_000679, KBio3_000680, Bio1_000404, Bio1_000893, Bio1_001382, Bio2_000340, Bio2_000820, HMS1362B21, HMS1792B21, HMS1990B21, HMS2096A12, HMS2233I07, HMS3403B21, HMS3713A12, BCP15859, EX-A4027, HY-P0018, Pepstatin, from Streptomyces species, Tox21_111747, HB3359, s7381, Pepstatin A, >=100,000 U/mg, AKOS024456453, Tox21_111747_1, AC-8820, CCG-207852, CS-4202, FP29630, IDI1_002095, NCGC00160128-02, NCGC00161670-01, NCGC00161670-02, NCGC00161670-03, NCGC00161670-04, BS-16753, DA-76723, SMR001307268, Pepstatin A, microbial, >=75% (HPLC), Pepstatin A, microbial, >=90% (HPLC), AB00513830, Isovaleryl-L-val-L-val-statinyl-L-alastatine, NS00051237, C74361, D03818, Pepstatin A, Isovaleryl-Val-Val-Sta-Ala-Sta-OH, SR-01000721876, Q7166509, SR-01000721876-3, BRD-K13571841-001-03-7, BRD-K13571841-001-14-4, (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid, 247-600-0, Isovaleryl-Val-Val-4-amino-3-hydroxy-6-methylheptanoyl-Ala-4-amino-3-hydroxy-6-methylheptanoic Acid, L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-(1S)-1-(1S)-2-carboxy-1-hydroxyethyl-3-methylbutyl-
Topological Polar Surface Area 223.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Prediction Hob 0.0
Target Id NPT6544, NPT1547, NPT214, NPT469, NPT6510, NPT6515
Xlogp 3.0
Molecular Formula C34H63N5O9
Prediction Swissadme 0.0
Inchi Key FAXGPCHRFPCXOO-LXTPJMTPSA-N
Fcsp3 0.8235294117647058
Logs -4.086
Rotatable Bond Count 22.0
Logd 3.32
Compound Name Pepstatin
Prediction Hob Swissadme 0.0
Exact Mass 685.463
Formal Charge 0.0
Monoisotopic Mass 685.463
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 685.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -5.9418048
Inchi InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
Smiles C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
Nring 0.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Nauclea Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
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