(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13E)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide
PubChem CID: 102353415
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]C=O)N[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))CC)C)))))NC)C)))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13E)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H47N5O5 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 |
| Inchi Key | WUCBFSOLOVAHQC-VSMSEKFXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | mauritine b, mauritinen b |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13E)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylpentanamide |
| Exact Mass | 617.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.358 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 617.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)/b19-17+/t23-,27-,28-,29-,30-,31-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C/C3=CC=C(O2)C=C3)CC4=CC=CC=C4)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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