N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide

C32H49N3O4S — CID 4138674

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide (PubChem CID 4138674) has the molecular formula C32H49N3O4S and a molecular weight of 571.83 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide
• PubChem CID: 4138674
• Molecular Formula: C32H49N3O4S
• Molecular Weight: 571.83 g/mol
• Exact Mass: 571.34
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide
• SMILES: CCCCC(CC)C(=O)N(CCN1CCCC1)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C
• InChI: InChI=1S/C32H49N3O4S/c1-6-8-11-27(7-2)32(37)35(20-19-33-16-9-10-17-33)24-31(36)34(23-30-25(3)15-21-40-30)18-14-26-12-13-28(38-4)29(22-26)39-5/h12-13,15,21-22,27H,6-11,14,16-20,23-24H2,1-5H3
• InChIKey: IGNBABFBMJIGNQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide (CID 4138674) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide is CCCCC(CC)C(=O)N(CCN1CCCC1)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide?

The InChIKey is IGNBABFBMJIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O4S/c1-6-8-11-27(7-2)32(37)35(20-19-33-16-9-10-17-33)24-31(36)34(23-30-25(3)15-21-40-30)18-14-26-12-13-28(38-4)29(22-26)39-5/h12-13,15,21-22,27H,6-11,14,16-20,23-24H2,1-5H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide has a molecular weight of 571.83 g/mol, XLogP of 5.79, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide is sourced from PubChem (CID 4138674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).