3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C74H78N8O12S2 — CID 87417368

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C37H40N4O6S.C37H38N4O6S/c2*1-40(32-12-6-3-7-13-32)48(46,47)34-14-8-11-31(25-34)39-37(45)41(33-21-19-29(20-22-33)28-9-4-2-5-10-28)26-27-15-17-30(18-16-27)36(44)38-24-23-35(42)43/h3,6-8,11-22,25,28H,2,4-5,9-10,23-24,26H2,1H3,(H,38,44)(H,39,45)(H,42,43);3,6-9,11-22,25H,2,4-5,10,23-24,26H2,1H3,(H,38,44)(H,39,45)(H,42,43)
InChIKeyGIEZEULLPUBHOW-UHFFFAOYSA-N
MW1335.62 g/mol
LogP13.91
Rot. Bonds24

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 87417368) has the molecular formula C74H78N8O12S2 and a molecular weight of 1335.62 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID87417368
Molecular FormulaC74H78N8O12S2
Molecular Weight1335.62 g/mol
Exact Mass1334.52
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C37H40N4O6S.C37H38N4O6S/c2*1-40(32-12-6-3-7-13-32)48(46,47)34-14-8-11-31(25-34)39-37(45)41(33-21-19-29(20-22-33)28-9-4-2-5-10-28)26-27-15-17-30(18-16-27)36(44)38-24-23-35(42)43/h3,6-8,11-22,25,28H,2,4-5,9-10,23-24,26H2,1H3,(H,38,44)(H,39,45)(H,42,43);3,6-9,11-22,25H,2,4-5,10,23-24,26H2,1H3,(H,38,44)(H,39,45)(H,42,43)
InChIKeyGIEZEULLPUBHOW-UHFFFAOYSA-N
XLogP13.91
TPSA272.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.62
LogP ≤ 513.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 87417368) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is GIEZEULLPUBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O6S.C37H38N4O6S/c2*1-40(32-12-6-3-7-13-32)48(46,47)34-14-8-11-31(25-34)39-37(45)41(33-21-19-29(20-22-33)28-9-4-2-5-10-28)26-27-15-17-30(18-16-27)36(44)38-24-23-35(42)43/h3,6-8,11-22,25,28H,2,4-5,9-10,23-24,26H2,1H3,(H,38,44)(H,39,45)(H,42,43);3,6-9,11-22,25H,2,4-5,10,23-24,26H2,1H3,(H,38,44)(H,39,45)(H,42,43).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 1335.62 g/mol, XLogP of 13.91, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87417368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).