A1BB9
Summary
| Name: | (2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide |
| Formula: | C47 H67 N15 O5 |
| Formal charge: | 0 |
| Formula weight: | 922.132 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(2~{R})-1-[[(2~{R})-6-[4-(6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-6-[[(1~{S})-3-methyl-1-(1~{H}-1,2,4-triazol-3-yl)butyl]amino]-1,3,5-triazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methylamino]-4-(4-methoxyphenyl)-1-oxidanylidene-butan-2-yl]-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(CC)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc1ccc(OC)cc1)C(=O)NCC1CC21CCN(CC2)c1nc(nc(n1)N1Cc2ncnn2CC1)NC(CC(C)C)c1nc[NH]n1 |
| InChI | InChI | 1.06 | InChI=1S/C47H67N15O5/c1-7-46(4,5)38(63)42(66)61-19-9-8-10-36(61)41(65)53-34(16-13-31-11-14-33(67-6)15-12-31)40(64)48-26-32-25-47(32)17-20-59(21-18-47)44-55-43(54-35(24-30(2)3)39-50-28-51-58-39)56-45(57-44)60-22-23-62-37(27-60)49-29-52-62/h11-12,14-15,28-30,32,34-36H,7-10,13,16-27H2,1-6H3,(H,48,64)(H,53,65)(H,50,51,58)(H,54,55,56,57)/t32-,34+,35-,36-/m0/s1 |
| InChIKey | InChI | 1.06 | SCOIQHVFHXASTM-RKKBZCJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(OC)cc2)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(N[C@@H](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7 |
| SMILES | CACTVS | 3.385 | CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)N[CH](CCc2ccc(OC)cc2)C(=O)NC[CH]3CC34CCN(CC4)c5nc(N[CH](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(cc2)OC)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)N[C@@H](CC(C)C)c8nc[nH]n8 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc2ccc(cc2)OC)C(=O)NCC3CC34CCN(CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)NC(CC(C)C)c8nc[nH]n8 |
