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

C33H43N3O6S — CID 3897964

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

2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3897964) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3897964
• Molecular Formula: C33H43N3O6S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.29
• IUPAC Name: 2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(NC(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)C2CCCCC2)c(OC)c1
• InChI: InChI=1S/C33H43N3O6S/c1-23-11-14-27(43-23)21-35(18-17-24-12-16-29(40-3)31(19-24)42-5)32(37)22-36(25-9-7-6-8-10-25)33(38)34-28-15-13-26(39-2)20-30(28)41-4/h11-16,19-20,25H,6-10,17-18,21-22H2,1-5H3,(H,34,38)
• InChIKey: SFMAFGBLNDWVCW-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3897964) is 2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(NC(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)C2CCCCC2)c(OC)c1.

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

The InChIKey is SFMAFGBLNDWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-23-11-14-27(43-23)21-35(18-17-24-12-16-29(40-3)31(19-24)42-5)32(37)22-36(25-9-7-6-8-10-25)33(38)34-28-15-13-26(39-2)20-30(28)41-4/h11-16,19-20,25H,6-10,17-18,21-22H2,1-5H3,(H,34,38).

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

2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 609.79 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3897964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).