2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C30H39N3O5S — CID 4656217

About 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4656217) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4656217
• Molecular Formula: C30H39N3O5S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.26
• IUPAC Name: 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H39N3O5S/c1-23-11-13-26(39-23)21-32(17-15-24-12-14-27(37-3)28(19-24)38-4)29(34)22-33(16-8-18-36-2)30(35)31-20-25-9-6-5-7-10-25/h5-7,9-14,19H,8,15-18,20-22H2,1-4H3,(H,31,35)
• InChIKey: HYIBIGKUKCLKIH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4656217) is 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)NCc1ccccc1.

What is the InChIKey of 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is HYIBIGKUKCLKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-23-11-13-26(39-23)21-32(17-15-24-12-14-27(37-3)28(19-24)38-4)29(34)22-33(16-8-18-36-2)30(35)31-20-25-9-6-5-7-10-25/h5-7,9-14,19H,8,15-18,20-22H2,1-4H3,(H,31,35).

What are the key properties of 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 553.73 g/mol, XLogP of 4.89, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4656217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).