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Summary

Name:(R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
Formula:C26 H31 N5 O3 S
Formal charge:0
Molecular weight:493.621 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide
OpenEye OEToolkits1.9.2(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-phenyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
InChIInChI1.03InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
InChIKeyInChI1.03WWJJOLLOSVQTGQ-GBXCKJPGSA-N
SMILES_CANONICALCACTVS3.385NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
SMILESCACTVS3.385NC(=N)N1CCC[CH](CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
SMILES_CANONICALOpenEye OEToolkits1.9.2[H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3