MJ6
Summary
| Name: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide |
| Formula: | C32 H38 Br F2 N4 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 771.606 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [[2-[[(2~{S})-1-[(2~{S})-2-[(4-bromophenyl)-[3-(dimethylamino)-3-oxidanylidene-propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-bis(fluoranyl)methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C(=O)CCN(c1ccc(Br)cc1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H38BrF2N4O7PS/c1-31(2,3)27(36-28(41)25-18-19-17-20(8-13-24(19)48-25)32(34,35)47(44,45)46)30(43)39-15-6-7-23(39)29(42)38(16-14-26(40)37(4)5)22-11-9-21(33)10-12-22/h8-13,17-18,23,27H,6-7,14-16H2,1-5H3,(H,36,41)(H2,44,45,46)/t23-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | QHZWEMYLRQTCHK-WNCULLNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(Br)cc4 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)CCN(C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(Br)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F)(F)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F)(F)P(=O)(O)O |
