5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide

C31H47N3O2S — CID 146357478

About 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide

5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide (PubChem CID 146357478) has the molecular formula C31H47N3O2S and a molecular weight of 525.80 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
• PubChem CID: 146357478
• Molecular Formula: C31H47N3O2S
• Molecular Weight: 525.80 g/mol
• Exact Mass: 525.34
• IUPAC Name: 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
• SMILES: CCC(C)(C)NSc1ccc(-c2cc(C(=O)NC3COC3)c(C)n2CC2CCCCC2)cc1C(C)(C)C
• InChI: InChI=1S/C31H47N3O2S/c1-8-31(6,7)33-37-28-15-14-23(16-26(28)30(3,4)5)27-17-25(29(35)32-24-19-36-20-24)21(2)34(27)18-22-12-10-9-11-13-22/h14-17,22,24,33H,8-13,18-20H2,1-7H3,(H,32,35)
• InChIKey: BUCWPZZCOWZHQE-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 55.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	7.26
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-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?

The IUPAC name of 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide (CID 146357478) is 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide is CCC(C)(C)NSc1ccc(-c2cc(C(=O)NC3COC3)c(C)n2CC2CCCCC2)cc1C(C)(C)C.

What is the InChIKey of 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?

The InChIKey is BUCWPZZCOWZHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O2S/c1-8-31(6,7)33-37-28-15-14-23(16-26(28)30(3,4)5)27-17-25(29(35)32-24-19-36-20-24)21(2)34(27)18-22-12-10-9-11-13-22/h14-17,22,24,33H,8-13,18-20H2,1-7H3,(H,32,35).

What are the key properties of 5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?

5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide has a molecular weight of 525.80 g/mol, XLogP of 7.26, 9 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-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 146357478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).