A1J2L
Summary
| Name: | (2~{S},4~{R})-~{N}-[[2-[7-[4-[2-[5-(4-cyanophenyl)-4-(1-methylpyrazol-4-yl)imidazol-1-yl]ethyl]pyrazol-1-yl]heptoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C52 H62 F N11 O5 S |
| Formal charge: | 0 |
| Formula weight: | 972.183 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-~{N}-[[2-[7-[4-[2-[5-(4-cyanophenyl)-4-(1-methylpyrazol-4-yl)imidazol-1-yl]ethyl]pyrazol-1-yl]heptoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C52H62FN11O5S/c1-34-46(70-33-57-34)38-15-16-39(27-55-48(66)42-24-41(65)31-64(42)49(67)47(51(2,3)4)60-50(68)52(53)18-19-52)43(23-38)69-22-10-8-6-7-9-20-63-29-36(26-59-63)17-21-62-32-56-44(40-28-58-61(5)30-40)45(62)37-13-11-35(25-54)12-14-37/h11-16,23,26,28-30,32-33,41-42,47,65H,6-10,17-22,24,27,31H2,1-5H3,(H,55,66)(H,60,68)/t41-,42+,47-/m1/s1 |
| InChIKey | InChI | 1.06 | ZCPRMOZKKWJJCU-PEEGHUDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2ncn(CCc3cnn(CCCCCCCOc4cc(ccc4CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)C6(F)CC6)C(C)(C)C)c7scnc7C)c3)c2c8ccc(cc8)C#N |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2ncn(CCc3cnn(CCCCCCCOc4cc(ccc4CNC(=O)[CH]5C[CH](O)CN5C(=O)[CH](NC(=O)C6(F)CC6)C(C)(C)C)c7scnc7C)c3)c2c8ccc(cc8)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(c(c2)OCCCCCCCn3cc(cn3)CCn4cnc(c4c5ccc(cc5)C#N)c6cnn(c6)C)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(c(c2)OCCCCCCCn3cc(cn3)CCn4cnc(c4c5ccc(cc5)C#N)c6cnn(c6)C)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O |
