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

C28H40N2O5 — CID 93109891

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

(2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide (PubChem CID 93109891) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide
• PubChem CID: 93109891
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: (2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide
• SMILES: CCCC[C@H](CC)C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)CC(C)C
• InChI: InChI=1S/C28H40N2O5/c1-6-8-9-23(7-2)28(32)30(15-20(3)4)18-27(31)29(17-24-12-10-21(5)35-24)16-22-11-13-25-26(14-22)34-19-33-25/h10-14,20,23H,6-9,15-19H2,1-5H3/t23-/m0/s1
• InChIKey: YYQAKWJRZBDHQC-QHCPKHFHSA-N
• XLogP: 5.55
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide (CID 93109891) is (2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide.

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

The canonical SMILES for (2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide is CCCC[C@H](CC)C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)CC(C)C.

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

The InChIKey is YYQAKWJRZBDHQC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-6-8-9-23(7-2)28(32)30(15-20(3)4)18-27(31)29(17-24-12-10-21(5)35-24)16-22-11-13-25-26(14-22)34-19-33-25/h10-14,20,23H,6-9,15-19H2,1-5H3/t23-/m0/s1.

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

(2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide has a molecular weight of 484.64 g/mol, XLogP of 5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide is sourced from PubChem (CID 93109891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).