Y95

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Summary

Name:5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
Formula:C22 H22 N4 O3
Formal charge:0
Molecular weight:390.435 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
OpenEye OEToolkits2.0.75-(aminocarbonylcarbamoylamino)-2-methyl-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(Nc1ccc(c(c1)C(NC(C)c2cccc3c2cccc3)=O)C)=O)N
InChIInChI1.03InChI=1S/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/t14-/m1/s1
InChIKeyInChI1.03SIBDGNTYRQIIGV-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
SMILESCACTVS3.385C[CH](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NC(=O)N
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NC(=O)N
170172
PDB entries from 2020-10-21