Glycopeptides
PubChem CID: 56928060
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| Compound Synonyms | GLYCOPEPTIDE, C00528, Glycopeptides, (2S)-2-[[(2R)-2-[[(4R)-4-[[(2R)-2-[2-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(ethylamino)-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-amino-hexanoyl]amino]propanoic acid, (2S)-2-(((2R)-2-(((4R)-4-(((2R)-2-(2-((3R,4R,5S,6R)-5-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-3-(ethylamino)-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl)oxypropanoylamino)propanoyl)amino)-5-amino-5-oxo-pentanoyl)amino)-6-amino-hexanoyl)amino)propanoic acid, CHEBI:24396, CHEBI:141615, (2S,5R,10R,13R)-16-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-(ethylamino)-6-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-(4-aminobutyl)-10-carbamoyl-2,13-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazaheptadecan-1-oic acid, 103469-93-8, 880-017-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 402.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | NCCCC[C@H]C=O)N[C@H]C=O)O))C))))NC=O)CC[C@H]C=O)N))NC=O)[C@H]NC=O)CO[C@@H][C@@H]NCC)))CO)O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6NC=O)C))))O))O)))))))CO))))))))C))))C |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2)OC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S)-2-[[(2R)-2-[[(4R)-4-[[(2R)-2-[2-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(ethylamino)-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H64N8O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2)OC1 |
| Inchi Key | DQJCDTNMLBYVAY-ZXXIYAEKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 25.0 |
| Synonyms | glycopeptide |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, CC(N)=O, CN, CNC, CNC(C)=O, CO, COC, COC(C)O, CO[C@@H](C)OC |
| Compound Name | Glycopeptides |
| Exact Mass | 880.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 880.439 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 880.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/t15-,16+,17?,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,35?,36+/m1/s1 |
| Smiles | CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)C(=O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776