4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

C38H42N6O5S — CID 123437388

About 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 123437388) has the molecular formula C38H42N6O5S and a molecular weight of 694.86 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 123437388
• Molecular Formula: C38H42N6O5S
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.29
• IUPAC Name: 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1-c1cccc(CC(NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1
• InChI: InChI=1S/C38H42N6O5S/c1-24-10-16-31(50(48,49)40-23-26-6-3-2-4-7-26)21-32(24)29-9-5-8-27(18-29)19-35(42-36(45)28-13-11-25(22-39)12-14-28)37(46)41-30-15-17-33-34(20-30)44-38(47)43-33/h2-10,15-18,20-21,25,28,35,40H,11-14,19,22-23,39H2,1H3,(H,41,46)(H,42,45)(H2,43,44,47)
• InChIKey: WGZCNPCUYAKBGZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 179.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (CID 123437388) is 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1-c1cccc(CC(NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1.

What is the InChIKey of 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is WGZCNPCUYAKBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O5S/c1-24-10-16-31(50(48,49)40-23-26-6-3-2-4-7-26)21-32(24)29-9-5-8-27(18-29)19-35(42-36(45)28-13-11-25(22-39)12-14-28)37(46)41-30-15-17-33-34(20-30)44-38(47)43-33/h2-10,15-18,20-21,25,28,35,40H,11-14,19,22-23,39H2,1H3,(H,41,46)(H,42,45)(H2,43,44,47).

What are the key properties of 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 694.86 g/mol, XLogP of 4.74, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123437388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).