2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid

C33H46N2O4 — CID 123901064

About 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid

2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid (PubChem CID 123901064) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid
• PubChem CID: 123901064
• Molecular Formula: C33H46N2O4
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.35
• IUPAC Name: 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid
• SMILES: Cc1c(C(=O)NC2CC(CC(=O)O)C2)c(C)n(-c2cc(C(C)(C)O)cc(C3(C)CC3)c2)c1CC1CCCCC1
• InChI: InChI=1S/C33H46N2O4/c1-20-28(15-22-9-7-6-8-10-22)35(21(2)30(20)31(38)34-26-13-23(14-26)16-29(36)37)27-18-24(32(3,4)39)17-25(19-27)33(5)11-12-33/h17-19,22-23,26,39H,6-16H2,1-5H3,(H,34,38)(H,36,37)
• InChIKey: MZHGAEFBOVYXDH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 91.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid?

The IUPAC name of 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid (CID 123901064) is 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid.

What is the SMILES notation for 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid?

The canonical SMILES for 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid is Cc1c(C(=O)NC2CC(CC(=O)O)C2)c(C)n(-c2cc(C(C)(C)O)cc(C3(C)CC3)c2)c1CC1CCCCC1.

What is the InChIKey of 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid?

The InChIKey is MZHGAEFBOVYXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-20-28(15-22-9-7-6-8-10-22)35(21(2)30(20)31(38)34-26-13-23(14-26)16-29(36)37)27-18-24(32(3,4)39)17-25(19-27)33(5)11-12-33/h17-19,22-23,26,39H,6-16H2,1-5H3,(H,34,38)(H,36,37).

What are the key properties of 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid?

2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid has a molecular weight of 534.74 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 123901064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).