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TRL

Summary
Name:{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER
Synonyms:GW472467X
Formula:C19 H35 N3 O6 S
Formal charge:0
Formula weight:433.563 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04tert-butyl [(1S)-1-({(2R,3S)-2-[(1S)-1-formylpropyl]-3-[(methylsulfonyl)amino]pyrrolidin-1-yl}carbonyl)-2-methylpropyl]carbamate
OpenEye OEToolkits1.5.0tert-butyl N-[(2S)-3-methyl-1-[(2R,3S)-3-(methylsulfonylamino)-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-1-oxo-butan-2-yl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N1CCC(NS(=O)(=O)C)C1C(C=O)CC)C(NC(=O)OC(C)(C)C)C(C)C
SMILES_CANONICALCACTVS3.341CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=O
SMILESCACTVS3.341CC[CH](C=O)[CH]1[CH](CCN1C(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)N[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[C@H](C=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C
SMILESOpenEye OEToolkits1.5.0CCC(C=O)C1C(CCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C)NS(=O)(=O)C
InChIInChI1.03InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1
InChIKeyInChI1.03NOWIRVOXJOWTSQ-FXUDXRNXSA-N

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PDB entries from 2024-07-17

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