(2S,3R)-N-[(3S,4S,7S,10E)-7-benzyl-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-methylpentanamide
PubChem CID: 102239804
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| 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(CCCC(C)C(CC3CCCCC3)C1)CC2 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO[C@H]%14CC)C))))cc6))))))))))))))))NC)C)))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCOC2CCC(CCNC(O)C(CC3CCCCC3)N1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R)-N-[(3S,4S,7S,10E)-7-benzyl-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-methylpentanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H42N4O4 |
| Scaffold Graph Node Bond Level | O=C1CCOc2ccc(cc2)C=CNC(=O)C(Cc2ccccc2)N1 |
| Inchi Key | PFSHVBJLBKINQV-NSQIRMKLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | scutianine c |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | (2S,3R)-N-[(3S,4S,7S,10E)-7-benzyl-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-methylpentanamide |
| Exact Mass | 534.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.321 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 534.7 |
| 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/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17+/t21-,25+,26+,27+,28+/m1/s1 |
| Smiles | CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C/NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C(C)C)N(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
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