N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide

C33H43N3O5S — CID 4319735

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide (PubChem CID 4319735) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
• PubChem CID: 4319735
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)Nc2ccc(C(C)C)cc2)cc1OC
• InChI: InChI=1S/C33H43N3O5S/c1-23(2)26-10-12-27(13-11-26)34-33(38)36(20-28-7-6-18-41-28)22-32(37)35(21-29-14-8-24(3)42-29)17-16-25-9-15-30(39-4)31(19-25)40-5/h8-15,19,23,28H,6-7,16-18,20-22H2,1-5H3,(H,34,38)
• InChIKey: HQTUATLLCULFOG-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide (CID 4319735) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)Nc2ccc(C(C)C)cc2)cc1OC.

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

The InChIKey is HQTUATLLCULFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-23(2)26-10-12-27(13-11-26)34-33(38)36(20-28-7-6-18-41-28)22-32(37)35(21-29-14-8-24(3)42-29)17-16-25-9-15-30(39-4)31(19-25)40-5/h8-15,19,23,28H,6-7,16-18,20-22H2,1-5H3,(H,34,38).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide has a molecular weight of 593.79 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 4319735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).