N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide

C29H32N2O5 — CID 4239232

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide (PubChem CID 4239232) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide
• PubChem CID: 4239232
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide
• SMILES: CCC(C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C1CC1)c1ccccc1
• InChI: InChI=1S/C29H32N2O5/c1-3-25(22-7-5-4-6-8-22)29(33)31(23-11-12-23)18-28(32)30(17-24-13-9-20(2)36-24)16-21-10-14-26-27(15-21)35-19-34-26/h4-10,13-15,23,25H,3,11-12,16-19H2,1-2H3
• InChIKey: ZVUSVJDNEQQGOM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide (CID 4239232) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide is CCC(C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C1CC1)c1ccccc1.

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

The InChIKey is ZVUSVJDNEQQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-3-25(22-7-5-4-6-8-22)29(33)31(23-11-12-23)18-28(32)30(17-24-13-9-20(2)36-24)16-21-10-14-26-27(15-21)35-19-34-26/h4-10,13-15,23,25H,3,11-12,16-19H2,1-2H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide has a molecular weight of 488.58 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-phenylbutanamide is sourced from PubChem (CID 4239232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).