(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

C30H34N2O6S — CID 1167803

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1167803) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 1167803
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2cccs2)cc1OC
• InChI: InChI=1S/C30H34N2O6S/c1-35-24-13-11-21(16-26(24)36-2)29(30(34)31-22-7-4-3-5-8-22)32(28(33)17-23-9-6-14-39-23)18-20-10-12-25-27(15-20)38-19-37-25/h6,9-16,22,29H,3-5,7-8,17-19H2,1-2H3,(H,31,34)/t29-/m1/s1
• InChIKey: JMRWRWZYENPQLC-GDLZYMKVSA-N
• XLogP: 5.26
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 1167803) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2cccs2)cc1OC.

What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is JMRWRWZYENPQLC-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-35-24-13-11-21(16-26(24)36-2)29(30(34)31-22-7-4-3-5-8-22)32(28(33)17-23-9-6-14-39-23)18-20-10-12-25-27(15-20)38-19-37-25/h6,9-16,22,29H,3-5,7-8,17-19H2,1-2H3,(H,31,34)/t29-/m1/s1.

What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 550.68 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1167803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).