H-Gly-Lys-Lys-Ile-Ala-Thr-Tyr-Gln-Glu-Arg-OH
PubChem CID: 101594431
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 563.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Linear peptides |
| 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))O)))))))))[C@H]O)C)))))C))))[C@H]CC))C)))))NC=O)[C@@H]NC=O)CN))))CCCCN |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Polypeptides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| 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)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic Polymers |
| Xlogp | -9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C52H88N16O16 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OSXRNCSRDFEOTA-PBEFRTBXSA-N |
| Rotatable Bond Count | 42.0 |
| Synonyms | yg-2 |
| Functional Groups | CC(=O)NC, CC(=O)O, CC(N)=O, CN, CN=C(N)N, CNC(C)=O, CO, cO |
| Compound Name | H-Gly-Lys-Lys-Ile-Ala-Thr-Tyr-Gln-Glu-Arg-OH |
| Exact Mass | 1192.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1192.66 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1193.4 |
| 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/C52H88N16O16/c1-5-27(2)41(67-47(79)33(12-7-9-23-54)62-44(76)32(11-6-8-22-53)61-39(72)26-55)49(81)60-28(3)43(75)68-42(29(4)69)50(82)66-37(25-30-14-16-31(70)17-15-30)48(80)64-34(18-20-38(56)71)45(77)63-35(19-21-40(73)74)46(78)65-36(51(83)84)13-10-24-59-52(57)58/h14-17,27-29,32-37,41-42,69-70H,5-13,18-26,53-55H2,1-4H3,(H2,56,71)(H,60,81)(H,61,72)(H,62,76)(H,63,77)(H,64,80)(H,65,78)(H,66,82)(H,67,79)(H,68,75)(H,73,74)(H,83,84)(H4,57,58,59)/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=C(C=C1)O)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](CCCCN)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