2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C29H37N3O4S — CID 4011032

About 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4011032) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4011032
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H37N3O4S/c1-5-22(2)32(29(34)30-19-24-10-7-6-8-11-24)21-28(33)31(20-25-12-9-17-37-25)16-15-23-13-14-26(35-3)27(18-23)36-4/h6-14,17-18,22H,5,15-16,19-21H2,1-4H3,(H,30,34)
• InChIKey: NUHZHYYMEOTHCJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4011032) is 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)NCc1ccccc1.

What is the InChIKey of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is NUHZHYYMEOTHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-5-22(2)32(29(34)30-19-24-10-7-6-8-11-24)21-28(33)31(20-25-12-9-17-37-25)16-15-23-13-14-26(35-3)27(18-23)36-4/h6-14,17-18,22H,5,15-16,19-21H2,1-4H3,(H,30,34).

What are the key properties of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 523.70 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4011032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).