(2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide

C28H38N2O6 — CID 93110212

About (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide

(2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide (PubChem CID 93110212) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
• PubChem CID: 93110212
• Molecular Formula: C28H38N2O6
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.27
• IUPAC Name: (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
• SMILES: CCCCC(CC)C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C[C@@H]1CCCO1
• InChI: InChI=1S/C28H38N2O6/c1-3-5-8-22(4-2)28(32)30(18-24-10-7-14-34-24)19-27(31)29(17-23-9-6-13-33-23)16-21-11-12-25-26(15-21)36-20-35-25/h6,9,11-13,15,22,24H,3-5,7-8,10,14,16-20H2,1-2H3/t22?,24-/m0/s1
• InChIKey: QRNDKFWTHZMVNT-GITCGBDTSA-N
• XLogP: 4.76
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

The IUPAC name of (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide (CID 93110212) is (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide.

What is the SMILES notation for (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

The canonical SMILES for (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide is CCCCC(CC)C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)C[C@@H]1CCCO1.

What is the InChIKey of (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

The InChIKey is QRNDKFWTHZMVNT-GITCGBDTSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-3-5-8-22(4-2)28(32)30(18-24-10-7-14-34-24)19-27(31)29(17-23-9-6-13-33-23)16-21-11-12-25-26(15-21)36-20-35-25/h6,9,11-13,15,22,24H,3-5,7-8,10,14,16-20H2,1-2H3/t22?,24-/m0/s1.

What are the key properties of (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

(2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide has a molecular weight of 498.62 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide is sourced from PubChem (CID 93110212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).