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H-Cys-Pro-Lys-Lys-Lys-Arg-Lys-Val-Glu-Asp-Pro-NH2

PubChem CID: 100941590

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Topological Polar Surface Area 587.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 92.0
Isotope Atom Count 0.0
Molecular Complexity 2500.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp -10.5
Molecular Formula C57H103N19O15S
Prediction Swissadme 0.0
Inchi Key FDLNDXHQLYMFJR-VDPSYGMHSA-N
Fcsp3 0.7543859649122807
Logs -1.39
Rotatable Bond Count 46.0
Logd -2.803
Compound Name H-Cys-Pro-Lys-Lys-Lys-Arg-Lys-Val-Glu-Asp-Pro-NH2
Prediction Hob Swissadme 0.0
Exact Mass 1325.76
Formal Charge 0.0
Monoisotopic Mass 1325.76
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1326.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -1.5929431999999943
Inchi InChI=1S/C57H103N19O15S/c1-32(2)45(54(89)72-39(21-22-43(77)78)51(86)73-40(30-44(79)80)56(91)75-28-12-19-41(75)46(63)81)74-52(87)37(17-6-10-26-61)69-50(85)38(18-11-27-66-57(64)65)70-48(83)35(15-4-8-24-59)67-47(82)34(14-3-7-23-58)68-49(84)36(16-5-9-25-60)71-53(88)42-20-13-29-76(42)55(90)33(62)31-92/h32-42,45,92H,3-31,58-62H2,1-2H3,(H2,63,81)(H,67,82)(H,68,84)(H,69,85)(H,70,83)(H,71,88)(H,72,89)(H,73,86)(H,74,87)(H,77,78)(H,79,80)(H4,64,65,66)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
Smiles CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N
Nring 2.0
Defined Bond Stereocenter Count 0.0

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