A1JH1
Summary
| Name: | (2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C52 H64 N12 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 1017.271 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C52H64N12O6S2/c1-30-27-62(22-9-23-63(30)49-55-20-16-36(58-49)44-60-48(70-61-44)51(6)17-7-10-38-40(51)35(25-53)43(54)72-38)21-8-11-39(66)52(18-19-52)47(69)59-42(50(3,4)5)46(68)64-28-34(65)24-37(64)45(67)56-26-32-12-14-33(15-13-32)41-31(2)57-29-71-41/h12-16,20,29-30,34,37,42,65H,7-11,17-19,21-24,26-28,54H2,1-6H3,(H,56,67)(H,59,69)/t30-,34+,37-,42+,51-/m0/s1 |
| InChIKey | InChI | 1.06 | UAFPJAPDACDHGY-IOXAJLSUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45)CCCC(=O)C6(CC6)C(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc8ccc(cc8)c9scnc9C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)CCCC(=O)C6(CC6)C(=O)N[CH](C(=O)N7C[CH](O)C[CH]7C(=O)NCc8ccc(cc8)c9scnc9C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C(=O)CCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c8c(c(s9)N)C#N)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C(=O)CCCN5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9c8c(c(s9)N)C#N)C)O |
