X4R
Summary
| Name: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C50 H64 N12 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 977.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-[6-[(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]hexanoylamino]-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/C50H64N12O5S2/c1-30-27-60(22-11-23-61(30)48-53-20-18-36(56-48)44-58-47(67-59-44)50(6)19-10-12-38-40(50)35(25-51)43(52)69-38)21-9-7-8-13-39(64)57-42(49(3,4)5)46(66)62-28-34(63)24-37(62)45(65)54-26-32-14-16-33(17-15-32)41-31(2)55-29-68-41/h14-18,20,29-30,34,37,42,63H,7-13,19,21-24,26-28,52H2,1-6H3,(H,54,65)(H,57,64)/t30-,34+,37-,42+,50-/m0/s1 |
| InChIKey | InChI | 1.06 | KIQBPBZVTOQEQU-ZLYJQSHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c6noc(n6)[C@@]7(C)CCCc8sc(N)c(C#N)c78 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCCCCC(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c6noc(n6)[C]7(C)CCCc8sc(N)c(C#N)c78 |
| 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)CCCCCN4CCCN([C@H](C4)C)c5nccc(n5)c6nc(on6)[C@]7(CCCc8c7c(c(s8)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)CCCCCN4CCCN(C(C4)C)c5nccc(n5)c6nc(on6)C7(CCCc8c7c(c(s8)N)C#N)C)O |
