PRD_002610
Summary
| Name: | TELAPREVIR, unbound form |
| Synonyms: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide |
| Formula: | C36 H53 N7 O6 |
| Formal charge: | 0 |
| Fomular weight: | 679.849 |
| Component type: | peptide-like |
| Polymer sequences: | VGL, CHG, TBG, 037, 03A |
| Non-polymer components: | |
| BIRD class: | Antiviral |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-[[(2~{S})-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(3~{S})-1-(cyclopropylamino)-1,2-bis(oxidanylidene)hexan-3-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC1CC1)C(=O)C(CCC)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 |
| InChIKey | InChI | 1.06 | BBAWEDCPNXPBQM-GDEBMMAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)C(=O)C(=O)NC5CC5 |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)[CH](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)C(=O)C(=O)NC5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5 |
