3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide

C30H42N2O5S — CID 5021493

About 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide

3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 5021493) has the molecular formula C30H42N2O5S and a molecular weight of 542.74 g/mol. Its IUPAC name is 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 5021493
• Molecular Formula: C30H42N2O5S
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.28
• IUPAC Name: 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)CCC2CCCC2)cc1OC
• InChI: InChI=1S/C30H42N2O5S/c1-35-27-13-11-24(19-28(27)36-2)15-16-31(21-26-10-6-18-38-26)30(34)22-32(20-25-9-5-17-37-25)29(33)14-12-23-7-3-4-8-23/h6,10-11,13,18-19,23,25H,3-5,7-9,12,14-17,20-22H2,1-2H3
• InChIKey: HJZQSYGLBBJDFM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide (CID 5021493) is 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)CCC2CCCC2)cc1OC.

What is the InChIKey of 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is HJZQSYGLBBJDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5S/c1-35-27-13-11-24(19-28(27)36-2)15-16-31(21-26-10-6-18-38-26)30(34)22-32(20-25-9-5-17-37-25)29(33)14-12-23-7-3-4-8-23/h6,10-11,13,18-19,23,25H,3-5,7-9,12,14-17,20-22H2,1-2H3.

What are the key properties of 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide?

3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 542.74 g/mol, XLogP of 5.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 5021493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).