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7XY

Summary
Name:{(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFONYL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
Formula:C29 H27 Cl N2 O5 S2
Formal charge:0
Formula weight:583.118 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[(3-chlorobenzyl)({5-[(3,3-diphenylpropyl)sulfamoyl]thiophen-2-yl}methyl)amino](oxo)acetic acid
OpenEye OEToolkits1.5.02-[(3-chlorophenyl)methyl-[[5-(3,3-diphenylpropylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxo-ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1sc(cc1)CN(C(=O)C(=O)O)Cc2cccc(Cl)c2)NCCC(c3ccccc3)c4ccccc4
SMILES_CANONICALCACTVS3.341OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4
SMILESCACTVS3.341OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4
InChIInChI1.03InChI=1S/C29H27ClN2O5S2/c30-24-13-7-8-21(18-24)19-32(28(33)29(34)35)20-25-14-15-27(38-25)39(36,37)31-17-16-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-15,18,26,31H,16-17,19-20H2,(H,34,35)
InChIKeyInChI1.03VTJWHBBWMSLPBI-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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