4GQ
Summary
Name: | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide |
Formula: | C29 H38 Cl2 N4 O4 |
Formal charge: | 0 |
Formula weight: | 577.542 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide |
OpenEye OEToolkits | 1.9.2 | N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[(2R)-2-oxidanyl-2-(3-oxidanylidene-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4 |
InChI | InChI | 1.03 | InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1 |
InChIKey | InChI | 1.03 | WVRBXBROEPXZHF-SANMLTNESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34 |
SMILES | CACTVS | 3.385 | O[CH](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c2c(c1)NC(=O)CO2)[C@H](CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c2c(c1)NC(=O)CO2)C(CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O |