N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C32H41N3O5 — CID 5129283

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 5129283) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 5129283
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)C)o1
• InChI: InChI=1S/C32H41N3O5/c1-20(2)26-9-8-10-27(21(3)4)31(26)33-32(37)35(22(5)6)18-30(36)34(17-25-13-11-23(7)40-25)16-24-12-14-28-29(15-24)39-19-38-28/h8-15,20-22H,16-19H2,1-7H3,(H,33,37)
• InChIKey: IRYVMMRNRRQMGL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 5129283) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)C)o1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is IRYVMMRNRRQMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-20(2)26-9-8-10-27(21(3)4)31(26)33-32(37)35(22(5)6)18-30(36)34(17-25-13-11-23(7)40-25)16-24-12-14-28-29(15-24)39-19-38-28/h8-15,20-22H,16-19H2,1-7H3,(H,33,37).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 547.70 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 5129283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).