(2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

C30H42N4O4 — CID 66899900

About (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

(2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (PubChem CID 66899900) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
• PubChem CID: 66899900
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
• SMILES: CCCCc1ccccc1OC1=CC(=O)N([C@@H](CC2CCCCC2)C(=O)Nc2ccn(CC(C)(C)O)n2)C1
• InChI: InChI=1S/C30H42N4O4/c1-4-5-13-23-14-9-10-15-26(23)38-24-19-28(35)34(20-24)25(18-22-11-7-6-8-12-22)29(36)31-27-16-17-33(32-27)21-30(2,3)37/h9-10,14-17,19,22,25,37H,4-8,11-13,18,20-21H2,1-3H3,(H,31,32,36)/t25-/m0/s1
• InChIKey: BRTJNCRBJQYOHW-VWLOTQADSA-N
• XLogP: 5.08
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The IUPAC name of (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (CID 66899900) is (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The canonical SMILES for (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is CCCCc1ccccc1OC1=CC(=O)N([C@@H](CC2CCCCC2)C(=O)Nc2ccn(CC(C)(C)O)n2)C1.

What is the InChIKey of (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The InChIKey is BRTJNCRBJQYOHW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-4-5-13-23-14-9-10-15-26(23)38-24-19-28(35)34(20-24)25(18-22-11-7-6-8-12-22)29(36)31-27-16-17-33(32-27)21-30(2,3)37/h9-10,14-17,19,22,25,37H,4-8,11-13,18,20-21H2,1-3H3,(H,31,32,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

(2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide has a molecular weight of 522.69 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 66899900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).