N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide

C31H44ClN3O3 — CID 3536438

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide (PubChem CID 3536438) has the molecular formula C31H44ClN3O3 and a molecular weight of 542.16 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide
• PubChem CID: 3536438
• Molecular Formula: C31H44ClN3O3
• Molecular Weight: 542.16 g/mol
• Exact Mass: 541.31
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide
• SMILES: COCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C31H44ClN3O3/c1-38-21-20-34(30(36)18-17-25-10-5-6-11-25)24-31(37)35(27-13-3-2-4-14-27)23-28-15-9-19-33(28)22-26-12-7-8-16-29(26)32/h7-9,12,15-16,19,25,27H,2-6,10-11,13-14,17-18,20-24H2,1H3
• InChIKey: CFJNNUZQOCDSNY-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.16
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide (CID 3536438) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide?

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)CCC1CCCC1.

What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide?

The InChIKey is CFJNNUZQOCDSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN3O3/c1-38-21-20-34(30(36)18-17-25-10-5-6-11-25)24-31(37)35(27-13-3-2-4-14-27)23-28-15-9-19-33(28)22-26-12-7-8-16-29(26)32/h7-9,12,15-16,19,25,27H,2-6,10-11,13-14,17-18,20-24H2,1H3.

What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide?

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide has a molecular weight of 542.16 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 3536438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).