7DL
Summary
| Name: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE |
| Synonyms: | methyl [(5S)-2-chloro-5-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-5,6,7,8,9,10,11,12-octahydro-3H-1,4-(azeno)-3-benzazacyclotetradecin-14-yl]carbamate |
| Formula: | C29 H30 Cl2 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 609.506 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(5S)-2-chloro-5-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-5,6,7,8,9,10,11,12-octahydro-3H-1,4-(azeno)-3-benzazacyclotetradecin-14-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(15~{S})-18-chloranyl-15-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[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(=O)([C@H]=Cc1cc(Cl)ccc1n2nnnc2)NC4c5nc(c3ccc(NC(OC)=O)cc3CCCCCCC4)c(Cl)n5 |
| InChI | InChI | 1.03 | InChI=1S/C29H30Cl2N8O3/c1-42-29(41)33-21-11-12-22-18(16-21)7-5-3-2-4-6-8-23(28-35-26(22)27(31)36-28)34-25(40)14-9-19-15-20(30)10-13-24(19)39-17-32-37-38-39/h9-17,23H,2-8H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | OFZZWFXXZYRSIS-PZVJUEDKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc2c(CCCCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c(Cl)c2n5)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc2c(CCCCCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c(Cl)c2n5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)CCCCCCC[C@@H](c3[nH]c(c2n3)Cl)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)CCCCCCCC(c3[nH]c(c2n3)Cl)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl |
