NRJ
Summary
| Name: | methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| Formula: | C28 H28 Cl N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 550.005 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(12~{E},15~{S})-15-[(6~{R})-6-(3-chlorophenyl)-2-oxidanylidene-1,3-oxazinan-3-yl]-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3cc(cc4NC(CCC=CCC(N1C(OC(CC1)c2cccc(Cl)c2)=O)c5nc(c34)cn5)=O)NC(OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H28ClN5O5/c1-38-27(36)31-19-10-11-20-21(15-19)32-25(35)9-4-2-3-8-23(26-30-16-22(20)33-26)34-13-12-24(39-28(34)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,23-24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,35)/b3-2+/t23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | ZRELHZVMHRERCT-KXHVVKIWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](N3CC[CH](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)N4CC[C@@H](OC4=O)c5cccc(c5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]cc2n3)N4CCC(OC4=O)c5cccc(c5)Cl |
