A1AWB
Summary
| Name: | N-[(2S)-3-cyclohexyl-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-1H-indole-2-carboxamide |
| Formula: | C26 H32 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 464.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-3-cyclohexyl-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-(2-oxidanylidene-1~{H}-pyridin-3-yl)propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC=CC=C1CC(CO)NC(=O)C(CC1CCCCC1)NC(=O)c1cc2ccccc2[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C26H32N4O4/c31-16-20(14-19-10-6-12-27-24(19)32)28-25(33)22(13-17-7-2-1-3-8-17)30-26(34)23-15-18-9-4-5-11-21(18)29-23/h4-6,9-12,15,17,20,22,29,31H,1-3,7-8,13-14,16H2,(H,27,32)(H,28,33)(H,30,34)/t20-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | BEPKWHDIWRTACY-UNMCSNQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](CC1=CC=CNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3 |
| SMILES | CACTVS | 3.385 | OC[CH](CC1=CC=CNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC4=CC=CNC4=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4=CC=CNC4=O)CO |
