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2P8

Summary
Name:(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
Formula:C19 H27 N3 O4
Formal charge:0
Formula weight:361.435 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
OpenEye OEToolkits1.7.6(2S)-2-[(2S)-2-[(1R)-1,2-bis(oxidanyl)ethyl]pyrrolidin-1-yl]carbonyl-N-(phenylmethyl)pyrrolidine-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H27N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-17,23-24H,4-5,8-13H2,(H,20,26)/t15-,16-,17-/m0/s1
InChIKeyInChI1.03KPSYULVHJGJVEA-ULQDDVLXSA-N
SMILESACDLabs12.01O=C(N1C(C(O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3
SMILES_CANONICALCACTVS3.370OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3
SMILESCACTVS3.370OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)NCc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CNC(=O)N2CCCC2C(=O)N3CCCC3C(CO)O

223532

PDB entries from 2024-08-07

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