2DY
Summary
| Name: | (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide |
| Formula: | C34 H45 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 587.752 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (3S,10aS)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)butanoyl]amino]ethanoyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)N3CC2N(c1ccccc1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)CC |
| InChI | InChI | 1.03 | InChI=1S/C34H45N5O4/c1-3-26(35-2)32(40)37-31(22-11-5-4-6-12-22)34(42)39-20-24-19-23-13-7-9-15-28(23)38(24)21-29(39)33(41)36-27-17-18-43-30-16-10-8-14-25(27)30/h7-10,13-16,22,24,26-27,29,31,35H,3-6,11-12,17-21H2,1-2H3,(H,36,41)(H,37,40)/t24-,26-,27+,29-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | TYXHMZBEDPKUQY-HDFVOGAFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3Cc4ccccc4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56 |
| SMILES | CACTVS | 3.385 | CC[CH](NC)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3Cc4ccccc4N3C[CH]2C(=O)N[CH]5CCOc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3Cc4ccccc4N3C[C@H]2C(=O)N[C@@H]5CCOc6c5cccc6)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C(=O)NC(C1CCCCC1)C(=O)N2CC3Cc4ccccc4N3CC2C(=O)NC5CCOc6c5cccc6)NC |
