N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C34H47N3O4S — CID 5136069

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5136069) has the molecular formula C34H47N3O4S and a molecular weight of 593.83 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 5136069
• Molecular Formula: C34H47N3O4S
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.33
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC
• InChI: InChI=1S/C34H47N3O4S/c1-23(2)20-37(34(39)35-33-28(24(3)4)12-9-13-29(33)25(5)6)22-32(38)36(21-27-11-10-18-42-27)17-16-26-14-15-30(40-7)31(19-26)41-8/h9-15,18-19,23-25H,16-17,20-22H2,1-8H3,(H,35,39)
• InChIKey: KPHRJWMUMRJRNX-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 5136069) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is KPHRJWMUMRJRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4S/c1-23(2)20-37(34(39)35-33-28(24(3)4)12-9-13-29(33)25(5)6)22-32(38)36(21-27-11-10-18-42-27)17-16-26-14-15-30(40-7)31(19-26)41-8/h9-15,18-19,23-25H,16-17,20-22H2,1-8H3,(H,35,39).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 593.83 g/mol, XLogP of 7.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5136069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).