KOC
Summary
| Name: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide |
| Synonyms: | AK2305 |
| Formula: | C35 H40 F2 N5 O7 P S2 |
| Formal charge: | 0 |
| Formula weight: | 775.822 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,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [[2-[[(2~{S})-1-[(2~{S})-2-[[3-(dimethylamino)-3-oxidanylidene-propyl]-[4-(1,3-thiazol-2-yl)phenyl]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 | O=P(O)(O)C(F)(F)c1cc2cc(sc2cc1)C(=O)NC(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c1ccc(cc1)c1nccs1)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C35H40F2N5O7PS2/c1-34(2,3)29(39-30(44)27-20-22-19-23(10-13-26(22)52-27)35(36,37)50(47,48)49)33(46)42-16-6-7-25(42)32(45)41(17-14-28(43)40(4)5)24-11-8-21(9-12-24)31-38-15-18-51-31/h8-13,15,18-20,25,29H,6-7,14,16-17H2,1-5H3,(H,39,44)(H2,47,48,49)/t25-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | KJJHAYNANYPNEE-ABYGYWHVSA-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(cc4)c5sccn5 |
| 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(cc4)c5sccn5 |
| 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)c3nccs3)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)c2ccc(cc2)c3nccs3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O |
