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Summary

Name:(4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide
Formula:C37 H43 N5 O3
Formal charge:0
Molecular weight:605.769 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide
OpenEye OEToolkits1.5.0(4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-1,4-bis(phenylmethyl)imidazolidine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C4N(Cc1ccccc1)CC(C(=O)NC(Cc2ccccc2)C(O)CNCc3cccc(N(C)C)c3)(N4)Cc5ccccc5
SMILES_CANONICALCACTVS3.341CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1
SMILESCACTVS3.341CN(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[C]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O
SMILESOpenEye OEToolkits1.5.0CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O
InChIInChI1.03InChI=1S/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1
InChIKeyInChI1.03DCJGHBWTJFHQCR-UEHMVRIRSA-N
169117
PDB entries from 2020-09-23