(2S)-2-(dimethylamino)-N-[(2S,3S)-1-[(13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylpropanamide
PubChem CID: 102469280
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCCC(CCCC(C)C4CCCC4C(C)C21)C3 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]C=O)NCCCC5C=O)NCCC[C@H]5C=O)N/C=C/cccO%16)ccc6OC))))))))))))))))))))))))NC=O)[C@@H]NC)C))Ccccccc6)))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)C4CCCN4C(O)C21)C3 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-(dimethylamino)-N-[(2S,3S)-1-[(13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylpropanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H47N5O6 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)NCC(=O)N1CCC2Oc3cccc(c3)C=CNC(=O)C3CCCN3C(=O)C21 |
| Inchi Key | ASDABTDBYCJZRI-GJQVRCCMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | zizyphine c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=C/NC(C)=O, cOC |
| Compound Name | (2S)-2-(dimethylamino)-N-[(2S,3S)-1-[(13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylpropanamide |
| Exact Mass | 645.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.353 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 645.8 |
| 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/C36H47N5O6/c1-6-23(2)31(38-34(43)28(39(3)4)21-24-11-8-7-9-12-24)35(44)41-20-17-30-32(41)36(45)40-19-10-13-27(40)33(42)37-18-16-25-22-26(47-30)14-15-29(25)46-5/h7-9,11-12,14-16,18,22-23,27-28,30-32H,6,10,13,17,19-21H2,1-5H3,(H,37,42)(H,38,43)/b18-16-/t23-,27-,28-,30?,31-,32?/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N1CCC2C1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=CC(=C4)O2)OC)NC(=O)[C@H](CC5=CC=CC=C5)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 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Oenopolia (Plant) Rel Props:Reference:ISBN:9780387706375