MIW
Summary
| Name: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide |
| Formula: | C33 H38 F2 N5 O7 P S2 |
| Formal charge: | 0 |
| Formula weight: | 749.785 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~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [[2-[[(2~{S})-1-[(2~{S})-2-[1,3-benzothiazol-5-yl-[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(c1ccc2scnc2c1)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/C33H38F2N5O7PS2/c1-32(2,3)28(37-29(42)26-16-19-15-20(8-10-24(19)50-26)33(34,35)48(45,46)47)31(44)40-13-6-7-23(40)30(43)39(14-12-27(41)38(4)5)21-9-11-25-22(17-21)36-18-49-25/h8-11,15-18,23,28H,6-7,12-14H2,1-5H3,(H,37,42)(H2,45,46,47)/t23-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | GKPJRLZYUBSWJX-NEKDWFFYSA-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)c4ccc5scnc5c4 |
| 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)c4ccc5scnc5c4 |
| 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)c2ccc3c(c2)ncs3)NC(=O)c4cc5cc(ccc5s4)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)c2ccc3c(c2)ncs3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O |
