JKT
Summary
| Name: | tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate |
| Formula: | C28 H41 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 555.669 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl ({1-[(3S,5S)-5-({(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate |
| OpenEye OEToolkits | 1.9.2 | tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[(R)-azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4 |
| InChI | InChI | 1.03 | InChI=1S/C28H41N7O5/c1-28(2,3)40-27(39)30-16-20-17-35(32-31-20)21-15-23(26(38)33-14-8-12-22(33)25(29)37)34(18-21)24(36)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,17,21-23,25,37H,7-8,11-16,18,29H2,1-3H3,(H,30,39)/t21-,22-,23-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | MVZCEONBTBQGTK-KELBGUDLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NCc1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[CH]4[CH](N)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCCC4C(N)O |
