H-Gly-His-Lys-Ile-Ala-Thr-Phe-Gln-Glu-Arg-OH
PubChem CID: 101594432
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 545.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC(C)CCC(C)CCC(C)CCC(C)CCC1CCCC1 |
| Deep Smiles | NCCCC[C@@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CCCN=CN)N)))))))))CCC=O)O)))))))CCC=O)N)))))))Ccccccc6))))))))))[C@H]O)C)))))C))))[C@H]CC))C)))))NC=O)[C@H]Cc[nH]cnc5))))))NC=O)CN |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Polypeptides |
| Scaffold Graph Node Level | OC(CCC1CNCN1)NCC(O)NCC(O)NCC(O)NCC(O)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic Polymers |
| Xlogp | -9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C52H83N17O15 |
| Scaffold Graph Node Bond Level | O=C(CCc1cnc[nH]1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc1ccccc1 |
| Inchi Key | YWIIIROWEXGMAF-PBEFRTBXSA-N |
| Rotatable Bond Count | 40.0 |
| Synonyms | yg-1 |
| Functional Groups | CC(=O)NC, CC(=O)O, CC(N)=O, CN, CN=C(N)N, CNC(C)=O, CO, c[nH]c, cnc |
| Compound Name | H-Gly-His-Lys-Ile-Ala-Thr-Phe-Gln-Glu-Arg-OH |
| Exact Mass | 1185.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1185.63 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1186.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C52H83N17O15/c1-5-27(2)41(68-46(78)32(14-9-10-20-53)63-48(80)37(62-39(72)24-54)23-31-25-58-26-60-31)49(81)61-28(3)43(75)69-42(29(4)70)50(82)67-36(22-30-12-7-6-8-13-30)47(79)65-33(16-18-38(55)71)44(76)64-34(17-19-40(73)74)45(77)66-35(51(83)84)15-11-21-59-52(56)57/h6-8,12-13,25-29,32-37,41-42,70H,5,9-11,14-24,53-54H2,1-4H3,(H2,55,71)(H,58,60)(H,61,81)(H,62,72)(H,63,80)(H,64,76)(H,65,79)(H,66,77)(H,67,82)(H,68,78)(H,69,75)(H,73,74)(H,83,84)(H4,56,57,59)/t27-,28-,29+,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CN |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Reference:ISBN:9788172363093