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G75

Summary
Name:ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
Formula:C28 H35 N3 O6
Formal charge:0
Formula weight:509.594 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl (4R)-4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
OpenEye OEToolkits1.9.2ethyl (4R)-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3
InChIInChI1.03InChI=1S/C28H35N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-12,22-24H,2,13-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23+,24-/m0/s1
InChIKeyInChI1.03PIZHLOUXQJUQHF-VXNXHJTFSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILESCACTVS3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.9.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILESOpenEye OEToolkits1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3

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PDB entries from 2024-09-18

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