A1CXF
Summary
| Name: | (3S)-N-[(3-{[(1S)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide |
| Formula: | C29 H38 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 522.702 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N-[(3-{[(1S)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}-[[3-[[(1~{S})-1-cyclohexyl-2-oxidanylidene-2-phenylazanyl-ethyl]carbamoyl]phenyl]methyl]-2,2-dimethyl-thiomorpholine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(C)SCCNC1C(=O)NCc1cccc(c1)C(=O)NC(C(=O)Nc1ccccc1)C1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C29H38N4O3S/c1-29(2)25(30-16-17-37-29)28(36)31-19-20-10-9-13-22(18-20)26(34)33-24(21-11-5-3-6-12-21)27(35)32-23-14-7-4-8-15-23/h4,7-10,13-15,18,21,24-25,30H,3,5-6,11-12,16-17,19H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | FFWQWZAOWMZJCB-DQEYMECFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)SCCN[C@H]1C(=O)NCc2cccc(c2)C(=O)N[C@@H](C3CCCCC3)C(=O)Nc4ccccc4 |
| SMILES | CACTVS | 3.385 | CC1(C)SCCN[CH]1C(=O)NCc2cccc(c2)C(=O)N[CH](C3CCCCC3)C(=O)Nc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1([C@@H](NCCS1)C(=O)NCc2cccc(c2)C(=O)N[C@@H](C3CCCCC3)C(=O)Nc4ccccc4)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(C(NCCS1)C(=O)NCc2cccc(c2)C(=O)NC(C3CCCCC3)C(=O)Nc4ccccc4)C |
