X53
Summary
| Name: | (2S,4R)-1-[(2R)-2-[3-[4-[(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]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C50 H60 N12 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 989.218 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{R})-2-[3-[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]butoxy]-1,2-oxazol-5-yl]-3-methyl-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/C50H60N12O6S2/c1-29(2)41(47(65)62-27-34(63)22-37(62)46(64)54-25-32-11-13-33(14-12-32)43-31(4)55-28-69-43)38-23-40(58-67-38)66-21-7-6-18-60-19-9-20-61(30(3)26-60)49-53-17-15-36(56-49)45-57-48(68-59-45)50(5)16-8-10-39-42(50)35(24-51)44(52)70-39/h11-15,17,23,28-30,34,37,41,63H,6-10,16,18-22,25-27,52H2,1-5H3,(H,54,64)/t30-,34+,37-,41+,50-/m0/s1 |
| InChIKey | InChI | 1.06 | YIBGZBSCYLTBRE-GMDSDUMKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([C@@H](C)C5)c6nccc(n6)c7noc(n7)[C@@]8(C)CCCc9sc(N)c(C#N)c89)c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([CH](C)C5)c6nccc(n6)c7noc(n7)[C]8(C)CCCc9sc(N)c(C#N)c89)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c8c(c(s9)N)C#N)C)C(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCCCN5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9c8c(c(s9)N)C#N)C)C(C)C)O |
