KSZ
Summary
| Name: | ~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate |
| Formula: | C28 H33 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 553.052 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H33ClN6O4/c1-17-33-34-26-22(16-24(36)30-13-6-14-31-27(37)39-28(2,3)4)32-25(18-7-9-19(29)10-8-18)21-15-20(38-5)11-12-23(21)35(17)26/h7-12,15,22H,6,13-14,16H2,1-5H3,(H,30,36)(H,31,37)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | VWFMCFRXMUQNOU-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2n3c(C)nnc3[CH](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC |
