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

C34H47N3O4S — CID 3954876

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

2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3954876) has the molecular formula C34H47N3O4S and a molecular weight of 593.83 g/mol. Its IUPAC name is 2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3954876
• Molecular Formula: C34H47N3O4S
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.33
• IUPAC Name: 2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]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)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C34H47N3O4S/c1-9-25(6)37(34(39)35-33-28(23(2)3)13-10-14-29(33)24(4)5)22-32(38)36(21-27-12-11-19-42-27)18-17-26-15-16-30(40-7)31(20-26)41-8/h10-16,19-20,23-25H,9,17-18,21-22H2,1-8H3,(H,35,39)
• InChIKey: JVHOHOMEZDALEQ-UHFFFAOYSA-N
• XLogP: 7.92
• 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	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3954876) is 2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]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)Nc1c(C(C)C)cccc1C(C)C.

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

The InChIKey is JVHOHOMEZDALEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4S/c1-9-25(6)37(34(39)35-33-28(23(2)3)13-10-14-29(33)24(4)5)22-32(38)36(21-27-12-11-19-42-27)18-17-26-15-16-30(40-7)31(20-26)41-8/h10-16,19-20,23-25H,9,17-18,21-22H2,1-8H3,(H,35,39).

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

2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 593.83 g/mol, XLogP of 7.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3954876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).