7DK
Summary
| Name: | METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE |
| Synonyms: | methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azen o)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| Formula: | C28 H28 Cl N9 O4 |
| Formal charge: | 0 |
| Formula weight: | 590.033 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(15~{S})-15-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,16(19)-pentaen-5-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCCCC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5 |
| InChI | InChI | 1.03 | InChI=1S/C28H28ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h7-16,21H,2-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b12-7+/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | VWVJGQUMBHIISP-SQEWALACSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCC[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCCC(c3[nH]cc2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl |
