(2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide

C27H38N2O3S — CID 93114165

About (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide

(2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide (PubChem CID 93114165) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide
• PubChem CID: 93114165
• Molecular Formula: C27H38N2O3S
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.26
• IUPAC Name: (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide
• SMILES: CCCC[C@@H](CC)C(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C[C@H]1CCCO1
• InChI: InChI=1S/C27H38N2O3S/c1-3-5-13-23(4-2)27(31)29(19-24-14-9-16-32-24)21-26(30)28(20-25-15-10-17-33-25)18-22-11-7-6-8-12-22/h6-8,10-12,15,17,23-24H,3-5,9,13-14,16,18-21H2,1-2H3/t23-,24-/m1/s1
• InChIKey: VDRMKWQLVPUQJR-DNQXCXABSA-N
• XLogP: 5.50
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide?

The IUPAC name of (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide (CID 93114165) is (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide.

What is the SMILES notation for (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide?

The canonical SMILES for (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide is CCCC[C@@H](CC)C(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C[C@H]1CCCO1.

What is the InChIKey of (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide?

The InChIKey is VDRMKWQLVPUQJR-DNQXCXABSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-3-5-13-23(4-2)27(31)29(19-24-14-9-16-32-24)21-26(30)28(20-25-15-10-17-33-25)18-22-11-7-6-8-12-22/h6-8,10-12,15,17,23-24H,3-5,9,13-14,16,18-21H2,1-2H3/t23-,24-/m1/s1.

What are the key properties of (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide?

(2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide has a molecular weight of 470.68 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide is sourced from PubChem (CID 93114165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).