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

C27H30N2O4S2 — CID 25311015

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

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide (PubChem CID 25311015) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide
• PubChem CID: 25311015
• Molecular Formula: C27H30N2O4S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.16
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide
• SMILES: Cc1ccsc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
• InChI: InChI=1S/C27H30N2O4S2/c1-18-11-13-35-26(18)25(27(31)28-20-6-3-2-4-7-20)29(24(30)15-21-8-5-12-34-21)16-19-9-10-22-23(14-19)33-17-32-22/h5,8-14,20,25H,2-4,6-7,15-17H2,1H3,(H,28,31)/t25-/m0/s1
• InChIKey: SKUOCNLASLKFGV-VWLOTQADSA-N
• XLogP: 5.61
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylthiophen-2-yl)acetamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide (CID 25311015) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide.

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

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide is Cc1ccsc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1.

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

The InChIKey is SKUOCNLASLKFGV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-18-11-13-35-26(18)25(27(31)28-20-6-3-2-4-7-20)29(24(30)15-21-8-5-12-34-21)16-19-9-10-22-23(14-19)33-17-32-22/h5,8-14,20,25H,2-4,6-7,15-17H2,1H3,(H,28,31)/t25-/m0/s1.

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

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide has a molecular weight of 510.68 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylthiophen-2-yl)acetamide is sourced from PubChem (CID 25311015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).