W6U
Summary
| Name: | (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C55 H70 N12 O7 S |
| Formal charge: | 0 |
| Formula weight: | 1043.285 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]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/C55H70N12O7S/c1-8-23-66-51(71)42-33-57-53(62-49(42)67(66)45-13-11-12-44(60-45)55(6,7)73)59-39-18-20-40(21-19-39)64-27-25-63(26-28-64)24-9-10-29-74-30-22-46(69)61-48(54(3,4)5)52(72)65-34-41(68)31-43(65)50(70)56-32-37-14-16-38(17-15-37)47-36(2)58-35-75-47/h8,11-21,33,35,41,43,48,68,73H,1,9-10,22-32,34H2,2-7H3,(H,56,70)(H,61,69)(H,57,59,62)/t41-,43+,48-/m1/s1 |
| InChIKey | InChI | 1.06 | QQLAKZIDPLGLSV-VZUPZQALSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCCCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)N(c8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)cc2 |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CCOCCCCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)N(c8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)cc2 |
| 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)CCOCCCCN4CCN(CC4)c5ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC=C)c8cccc(n8)C(C)(C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCCCN4CCN(CC4)c5ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC=C)c8cccc(n8)C(C)(C)O)O |
