5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide

C32H51N3O2S — CID 146357438

About 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide

5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide (PubChem CID 146357438) has the molecular formula C32H51N3O2S and a molecular weight of 541.85 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 146357438
• Molecular Formula: C32H51N3O2S
• Molecular Weight: 541.85 g/mol
• Exact Mass: 541.37
• IUPAC Name: 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCC(C)(C)O)cc(-c2ccc(N(C)SC(C)(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
• InChI: InChI=1S/C32H51N3O2S/c1-22-25(29(36)33-21-32(8,9)37)19-28(35(22)20-23-14-12-11-13-15-23)24-16-17-27(26(18-24)30(2,3)4)34(10)38-31(5,6)7/h16-19,23,37H,11-15,20-21H2,1-10H3,(H,33,36)
• InChIKey: QSRMITXBGTYJEA-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 57.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.85
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide?

The IUPAC name of 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide (CID 146357438) is 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NCC(C)(C)O)cc(-c2ccc(N(C)SC(C)(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1.

What is the InChIKey of 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide?

The InChIKey is QSRMITXBGTYJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O2S/c1-22-25(29(36)33-21-32(8,9)37)19-28(35(22)20-23-14-12-11-13-15-23)24-16-17-27(26(18-24)30(2,3)4)34(10)38-31(5,6)7/h16-19,23,37H,11-15,20-21H2,1-10H3,(H,33,36).

What are the key properties of 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide?

5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 541.85 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 146357438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).