Adouetine Y
PubChem CID: 5281578
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| Compound Synonyms | Adouetine Y, 19542-38-2, DTXSID20415137, (2S)-N-[(3R,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide, C09994, (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-[(1S)-1-methylpropyl]-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenyl-propanamide, AC1NQYNV, Adouetine Y', (2S)-2-(dimethylamino)-N-((2Z,6S,9S,10R)-6-((1S)-1-methylpropyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-3-phenyl-propanamide, (2S)-N-((3R,4S,7S,10E)-7-((2R)-butan-2-yl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-phenylpropanamide, (2S)-N-((3R,4S,7S,10Z)-7-((2R)-Butan-2-yl)-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),5,8,10,12,15-hexaen-4-yl)-2-(dimethylamino)-3-phenylpropanimidate, (2S)-N-((3R,4S,7S,10Z)-7-((2S)-butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-phenylpropanamide, (2S)-N-[(3R,4S,7S,10E)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide, (2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-Butan-2-yl]-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidate, CHEBI:2493, DTXCID40365988, Q27105687, 19542-39-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(CC(C)CCC2CCCCC2)C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccccccc6))))))))))[C@H]Occcc/C=CNC%14=O)))))cc6)))))))cccccc6)))))))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C(NC(O)CCC2CCCCC2)C(C2CCCCC2)OC2CCC(CCN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-N-[(3R,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H40N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C(NC(=O)CCc2ccccc2)C(c2ccccc2)Oc2ccc(cc2)C=CN1 |
| Inchi Key | GVFKEVFAPIUOAI-ONQAJXPKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | adouetine y |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Adouetine Y |
| Exact Mass | 568.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.305 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 568.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-/t23-,28-,29-,30-,31+/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference:ISBN:9788185042053