A6B
Summary
| Name: | (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
| Formula: | C27 H44 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 504.728 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
| OpenEye OEToolkits | 1.7.0 | N-[6-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]hexyl]adamantane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCCNC(=O)C35CC4CC(C3)CC(C4)C5 |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4 |
| SMILES | CACTVS | 3.370 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C2CC3CC1CC(C2)(C3)C(=O)NCCCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5 |
| InChI | InChI | 1.03 | InChI=1S/C27H44N4O3S/c32-23(8-4-3-7-22-24-21(17-35-22)30-26(34)31-24)28-9-5-1-2-6-10-29-25(33)27-14-18-11-19(15-27)13-20(12-18)16-27/h18-22,24H,1-17H2,(H,28,32)(H,29,33)(H2,30,31,34)/t18-,19+,20-,21-,22-,24-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | NNMHABAHPQWWQL-NXADIFAKSA-N |
