[4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C39H42N6O7S — CID 122484224

About [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122484224) has the molecular formula C39H42N6O7S and a molecular weight of 738.87 g/mol. Its IUPAC name is [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• PubChem CID: 122484224
• Molecular Formula: C39H42N6O7S
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.28
• IUPAC Name: [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
• SMILES: Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1-c1cccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)c1
• InChI: InChI=1S/C39H42N6O7S/c1-24-10-16-31(53(51,52)41-23-25-6-3-2-4-7-25)21-33(24)29-9-5-8-27(18-29)19-35(38(48)42-30-15-17-32-34(20-30)44-45-37(32)47)43-36(46)28-13-11-26(12-14-28)22-40-39(49)50/h2-10,15-18,20-21,26,28,35,40-41H,11-14,19,22-23H2,1H3,(H,42,48)(H,43,46)(H,49,50)(H2,44,45,47)/t26?,28?,35-/m0/s1
• InChIKey: UTZRXBIVYGNTMJ-GTIIJGOXSA-N
• XLogP: 5.05
• TPSA: 202.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The IUPAC name of [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122484224) is [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

What is the SMILES notation for [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The canonical SMILES for [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1-c1cccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)c1.

What is the InChIKey of [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

The InChIKey is UTZRXBIVYGNTMJ-GTIIJGOXSA-N. The full InChI is InChI=1S/C39H42N6O7S/c1-24-10-16-31(53(51,52)41-23-25-6-3-2-4-7-25)21-33(24)29-9-5-8-27(18-29)19-35(38(48)42-30-15-17-32-34(20-30)44-45-37(32)47)43-36(46)28-13-11-26(12-14-28)22-40-39(49)50/h2-10,15-18,20-21,26,28,35,40-41H,11-14,19,22-23H2,1H3,(H,42,48)(H,43,46)(H,49,50)(H2,44,45,47)/t26?,28?,35-/m0/s1.

What are the key properties of [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?

[4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 738.87 g/mol, XLogP of 5.05, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-[3-[5-(benzylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122484224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).