A1IZN
Summary
| Name: | methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate |
| Synonyms: | (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide |
| Formula: | C29 H29 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 531.556 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 4-[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H29N3O7/c1-36-24-14-22-23(30-16-21-5-3-11-32(21)28(22)34)15-25(24)38-12-4-6-27(33)31-20-9-7-18(8-10-20)19-13-26(39-17-19)29(35)37-2/h7-10,13-17,21H,3-6,11-12H2,1-2H3,(H,31,33)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | SBCBEBUCXIOICC-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC)cc2 |
| SMILES | CACTVS | 3.385 | COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N=C[CH]5CCCN5C(=O)c4cc3OC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N=C[C@@H]5CCCN5C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N=CC5CCCN5C2=O |
