[4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C34H40N6O7S — CID 122459225

About [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122459225) has the molecular formula C34H40N6O7S and a molecular weight of 676.80 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• PubChem CID: 122459225
• Molecular Formula: C34H40N6O7S
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.27
• IUPAC Name: [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• SMILES: Cc1cc(S(=O)(=O)N(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
• InChI: InChI=1S/C34H40N6O7S/c1-20-16-26(48(46,47)40(2)3)13-14-27(20)23-8-4-21(5-9-23)17-30(32(42)36-25-12-15-28-29(18-25)39-33(43)38-28)37-31(41)24-10-6-22(7-11-24)19-35-34(44)45/h4-5,8-9,12-16,18,22,24,30,35H,6-7,10-11,17,19H2,1-3H3,(H,36,42)(H,37,41)(H,44,45)(H2,38,39,43)/t22?,24?,30-/m0/s1
• InChIKey: YMPIXIOJSOTOPW-XUOXIDSFSA-N
• XLogP: 3.82
• TPSA: 193.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The IUPAC name of [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122459225) is [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

What is the SMILES notation for [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The canonical SMILES for [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is Cc1cc(S(=O)(=O)N(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.

What is the InChIKey of [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The InChIKey is YMPIXIOJSOTOPW-XUOXIDSFSA-N. The full InChI is InChI=1S/C34H40N6O7S/c1-20-16-26(48(46,47)40(2)3)13-14-27(20)23-8-4-21(5-9-23)17-30(32(42)36-25-12-15-28-29(18-25)39-33(43)38-28)37-31(41)24-10-6-22(7-11-24)19-35-34(44)45/h4-5,8-9,12-16,18,22,24,30,35H,6-7,10-11,17,19H2,1-3H3,(H,36,42)(H,37,41)(H,44,45)(H2,38,39,43)/t22?,24?,30-/m0/s1.

What are the key properties of [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

[4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 676.80 g/mol, XLogP of 3.82, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122459225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).