X0R
Summary
| Name: | (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID |
| Formula: | C29 H25 Br F2 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 615.486 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-(4-bromobenzyl)-N-[{3-[(2,4-difluorophenyl)ethynyl]benzoyl}(propyl)carbamoyl]-L-cysteine |
| OpenEye OEToolkits | 1.9.2 | (2R)-2-[[[3-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]phenyl]carbonyl-propyl-carbamoyl]amino]-3-[(4-bromophenyl)methylsulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC |
| InChI | InChI | 1.03 | InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | WDPWVHPOPPOGPB-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F |
| SMILES | CACTVS | 3.385 | CCCN(C(=O)N[CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3)Br)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCc3ccc(cc3)Br)C(=O)O |
