5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide

C32H45ClN2O3 — CID 146357606

About 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide (PubChem CID 146357606) has the molecular formula C32H45ClN2O3 and a molecular weight of 541.18 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 146357606
• Molecular Formula: C32H45ClN2O3
• Molecular Weight: 541.18 g/mol
• Exact Mass: 540.31
• IUPAC Name: 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NC2CC(C(O)O)C2)c(Cl)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1
• InChI: InChI=1S/C32H45ClN2O3/c1-19-26(29(36)34-25-15-22(16-25)30(37)38)27(33)28(35(19)18-20-9-7-6-8-10-20)21-13-23(31(2,3)4)17-24(14-21)32(5)11-12-32/h13-14,17,20,22,25,30,37-38H,6-12,15-16,18H2,1-5H3,(H,34,36)
• InChIKey: UKAOLXFSPMTKLE-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 74.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.18
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide?

The IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide (CID 146357606) is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NC2CC(C(O)O)C2)c(Cl)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1.

What is the InChIKey of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide?

The InChIKey is UKAOLXFSPMTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O3/c1-19-26(29(36)34-25-15-22(16-25)30(37)38)27(33)28(35(19)18-20-9-7-6-8-10-20)21-13-23(31(2,3)4)17-24(14-21)32(5)11-12-32/h13-14,17,20,22,25,30,37-38H,6-12,15-16,18H2,1-5H3,(H,34,36).

What are the key properties of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide?

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 541.18 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 146357606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).