PRD_001141
Summary
| Name: | (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
| Formula: | C29 H43 N5 O4 |
| Formal charge: | 0 |
| Fomular weight: | 525.683 |
| Component type: | peptide-like |
| Polymer sequences: | MAA, CHG, 1Y4, 1XY |
| Non-polymer components: | |
| BIRD class: | Antagonist |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)C |
| InChI | InChI | 1.03 | InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | GIAUJOMDUOPYLU-XFCBJTKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45 |
| SMILES | CACTVS | 3.385 | CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCOc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5c4cccc5)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCOc5c4cccc5)NC |
