618
Summary
| Name: | (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE |
| Formula: | C25 H32 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 496.625 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,6R,9aR)-2,2-dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (3R,6R,9aR)-2,2-dimethyl-6-[[(2S)-2-methylaminopropanoyl]amino]-N-(5-methyl-2-phenyl-pyrazol-3-yl)-5-oxo-3,6,9,9a-tetrahydro-[1,3]thiazolo[2,3-g]azepine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4NC(=O)C(NC)C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4 |
| SMILES | CACTVS | 3.341 | CN[CH](C)C(=O)N[CH]1C=CC[CH]2SC(C)(C)[CH](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(n(n1)c2ccccc2)NC(=O)[C@@H]3C(S[C@H]4N3C(=O)[C@@H](C=CC4)NC(=O)[C@H](C)NC)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(n(n1)c2ccccc2)NC(=O)C3C(SC4N3C(=O)C(C=CC4)NC(=O)C(C)NC)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H32N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-12,14,16,18,20-21,26H,13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18+,20+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | WIYCWFZPNIUIGJ-RCVZYCBYSA-N |
