Crenatine A
(2S)-N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
Also Known As: Crenatine A|(2S)-N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide|(2S)-N-((3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-4-methylpentanamide|(2S)-N-[(2Z,6S,9S,10R)-6-benzyl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(dimethylamino)-4-methylpentanamide|N-[(3R,4S,7S,10Z)-7-Benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide
| Molecular Formula | C34H40N4O4 |
|---|---|
| Molecular Weight | 568.30493 g/mol |
| LogP | 4.0958 |
| Topological Polar Surface Area | 99.77 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 568.30493 |
| Monoisotopic Mass | 568.30493 |
| Heavy Atoms | 42 |
| Complexity | 1357.3088 |
Chemical Identifiers
| CAS Number | 52801-20-4 |
|---|---|
| SMILES | CC(C)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)C4=CC=CC=C4)N(C)C |
Product Overview
Crenatine A (CAS 52801-20-4), with molecular formula C34H40N4O4 and molecular weight 568.30493 g/mol. IUPAC: (2S)-N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide.