ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate

C32H41N3O6S — CID 3375521

About ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate

ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate (PubChem CID 3375521) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
• PubChem CID: 3375521
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
• SMILES: CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C32H41N3O6S/c1-6-8-18-35(32(38)33-26-13-11-25(12-14-26)31(37)41-7-2)22-30(36)34(21-27-15-9-23(3)42-27)19-17-24-10-16-28(39-4)29(20-24)40-5/h9-16,20H,6-8,17-19,21-22H2,1-5H3,(H,33,38)
• InChIKey: GXHNTKJNLIXJMS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate (CID 3375521) is ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate is CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

The InChIKey is GXHNTKJNLIXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-8-18-35(32(38)33-26-13-11-25(12-14-26)31(37)41-7-2)22-30(36)34(21-27-15-9-23(3)42-27)19-17-24-10-16-28(39-4)29(20-24)40-5/h9-16,20H,6-8,17-19,21-22H2,1-5H3,(H,33,38).

What are the key properties of ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate?

ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate has a molecular weight of 595.76 g/mol, XLogP of 6.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 3375521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).