A1JCL
Summary
| Name: | (2~{S})-2-[[6-[3-[8-[2-[(2~{R})-4-[5-[1-[(2-cyanopyridin-3-yl)methyl]-2,2-dimethyl-3-oxidanylidene-pyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methyl-piperazin-1-yl]-2-oxidanylidene-ethoxy]octylcarbamoyl]phenoxy]pyridin-3-yl]carbonylamino]-5,5-dimethyl-hexanoic acid |
| Formula: | C56 H67 N11 O8 |
| Formal charge: | 0 |
| Formula weight: | 1022.2 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[6-[3-[8-[2-[(2~{R})-4-[5-[1-[(2-cyanopyridin-3-yl)methyl]-2,2-dimethyl-3-oxidanylidene-pyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methyl-piperazin-1-yl]-2-oxidanylidene-ethoxy]octylcarbamoyl]phenoxy]pyridin-3-yl]carbonylamino]-5,5-dimethyl-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C56H67N11O8/c1-37-34-65(54-61-32-41(33-62-54)44-20-19-43-49(69)56(5,6)67(50(43)63-44)35-40-16-14-25-58-46(40)30-57)26-27-66(37)48(68)36-74-28-12-10-8-7-9-11-24-59-51(70)38-15-13-17-42(29-38)75-47-21-18-39(31-60-47)52(71)64-45(53(72)73)22-23-55(2,3)4/h13-21,25,29,31-33,37,45H,7-12,22-24,26-28,34-36H2,1-6H3,(H,59,70)(H,64,71)(H,72,73)/t37-,45+/m1/s1 |
| InChIKey | InChI | 1.06 | REPVADPGEKUBFD-MIPIYVSPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(Oc3ccc(cn3)C(=O)N[C@@H](CCC(C)(C)C)C(O)=O)c2)c4ncc(cn4)c5ccc6C(=O)C(C)(C)N(Cc7cccnc7C#N)c6n5 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(Oc3ccc(cn3)C(=O)N[CH](CCC(C)(C)C)C(O)=O)c2)c4ncc(cn4)c5ccc6C(=O)C(C)(C)N(Cc7cccnc7C#N)c6n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(c2)Oc3ccc(cn3)C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)c4ncc(cn4)c5ccc6c(n5)N(C(C6=O)(C)C)Cc7cccnc7C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(c2)Oc3ccc(cn3)C(=O)NC(CCC(C)(C)C)C(=O)O)c4ncc(cn4)c5ccc6c(n5)N(C(C6=O)(C)C)Cc7cccnc7C#N |
