C78
Summary
| Name: | [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER |
| Formula: | C31 H42 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 659.667 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-{[(3-aminobenzyl)oxy]carbonyl}-N-(1-{[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl}cyclohexyl)-O-phosphono-L-tyrosinamide |
| OpenEye OEToolkits | 1.5.0 | (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-aminocarbonylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)OCc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4 |
| SMILES | CACTVS | 3.341 | NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)N)COC(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)N)COC(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)NC4CCCCC4C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | SLNOMHLVQNIGRT-NXCFDTQHSA-N |
