3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C32H42N2O4 — CID 118539267

About 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118539267) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 118539267
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
• SMILES: Cc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1C(=O)C1CCCCC1
• InChI: InChI=1S/C32H42N2O4/c1-19-26(29(36)33-24-13-21(14-24)30(37)38)18-34(27(19)28(35)20-9-7-6-8-10-20)25-16-22(31(2,3)4)15-23(17-25)32(5)11-12-32/h15-18,20-21,24H,6-14H2,1-5H3,(H,33,36)(H,37,38)
• InChIKey: ALUXLRMOCNJQKH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118539267) is 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1C(=O)C1CCCCC1.

What is the InChIKey of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is ALUXLRMOCNJQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-19-26(29(36)33-24-13-21(14-24)30(37)38)18-34(27(19)28(35)20-9-7-6-8-10-20)25-16-22(31(2,3)4)15-23(17-25)32(5)11-12-32/h15-18,20-21,24H,6-14H2,1-5H3,(H,33,36)(H,37,38).

What are the key properties of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 518.70 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118539267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).