QEY
Summary
| Name: | methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate |
| Formula: | C30 H29 Cl F N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 606.047 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(10~{R},14~{S})-14-[[5-azanyl-1-(3-chloranyl-2-fluoranyl-phenyl)pyrazol-4-yl]carbonylamino]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | FRTBNFJMPWNSKM-ZHRRBRCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl |
