CNE
Summary
| Name: | (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID |
| Formula: | C31 H36 Cl F N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 651.143 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-5-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-[[(2S)-2-[2-[2-ethoxy-5-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl]ethanoylamino]-3-methyl-butanoyl]amino]-4-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1cccc(F)c1CSCC(=O)C(NC(=O)C(NC(=O)Cc2cc(\C=C\C(=O)OC)ccc2OCC)C(C)C)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl |
| SMILES | CACTVS | 3.341 | CCOc1ccc(C=CC(=O)OC)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)\C=C\C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1ccc(cc1CC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)C=CC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | BBHZJDWNUYJWFP-FSJABKHUSA-N |
