[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

C32H36N4O6S — CID 98394627

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 98394627) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
• PubChem CID: 98394627
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
• SMILES: Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C32H36N4O6S/c1-20-17-18-23(32(4,5)6)19-27(20)43(40,41)34-26-16-12-11-15-25(26)31(39)42-22(3)29(37)33-28-21(2)35(7)36(30(28)38)24-13-9-8-10-14-24/h8-19,22,34H,1-7H3,(H,33,37)/t22-/m0/s1
• InChIKey: OYHINOUPPUAZSD-QFIPXVFZSA-N
• XLogP: 5.08
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (CID 98394627) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.

What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

The InChIKey is OYHINOUPPUAZSD-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-20-17-18-23(32(4,5)6)19-27(20)43(40,41)34-26-16-12-11-15-25(26)31(39)42-22(3)29(37)33-28-21(2)35(7)36(30(28)38)24-13-9-8-10-14-24/h8-19,22,34H,1-7H3,(H,33,37)/t22-/m0/s1.

What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 604.73 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 98394627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).