LUV
Summary
| Name: | (3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N-{2-[(2,6- diphenylphenyl)formamido]ethyl}pentanamide |
| Formula: | C31 H34 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 542.692 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-1,1':3',1''-terphenyl-2'-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2,6-diphenyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NCCNC(=O)c5c(c3ccccc3)cccc5c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C31H34N4O3S/c36-27(17-8-7-16-26-29-25(20-39-26)34-31(38)35-29)32-18-19-33-30(37)28-23(21-10-3-1-4-11-21)14-9-15-24(28)22-12-5-2-6-13-22/h1-6,9-15,25-26,29H,7-8,16-20H2,(H,32,36)(H,33,37)(H2,34,35,38)/t25-,26-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | HDCOHCMVDIFBPR-ZEZDXWPOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2cccc(c2C(=O)NCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2cccc(c2C(=O)NCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)c5ccccc5 |
