A1D63
Summary
| Name: | (2~{S})-3-(1~{H}-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-~{N}-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide |
| Synonyms: | PD 168368 |
| Formula: | C31 H34 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 554.639 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-(1~{H}-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-~{N}-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1 |
| InChIKey | InChI | 1.06 | AFDXUTWMFMAQJO-PMERELPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccccn5 |
| SMILES | CACTVS | 3.385 | C[C](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccccn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O-] |
