C3T
Summary
| Name: | (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide |
| Formula: | C27 H42 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 486.647 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H42N4O4/c1-6-21(28-5)24(33)30-23-18(16-32)9-12-20-13-14-22(31(20)26(23)35)25(34)29-15-17-7-10-19(11-8-17)27(2,3)4/h7-8,10-11,18,20-23,28,32H,6,9,12-16H2,1-5H3,(H,29,34)(H,30,33)/t18-,20+,21+,22+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | NJWOUDIHXORURQ-PMAMDCHESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C)CO)NC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C)CO)NC |
