2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

C26H28N6O6 — CID 3174632

About 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (PubChem CID 3174632) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
• PubChem CID: 3174632
• Molecular Formula: C26H28N6O6
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1
• InChI: InChI=1S/C26H28N6O6/c1-16-7-9-20(38-16)24-28-30-32(29-24)14-22(33)31(13-17-8-10-18-21(12-17)37-15-36-18)23(19-6-5-11-35-19)25(34)27-26(2,3)4/h5-12,23H,13-15H2,1-4H3,(H,27,34)
• InChIKey: PSEQXFKQHXBOMW-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 137.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (CID 3174632) is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

The InChIKey is PSEQXFKQHXBOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-16-7-9-20(38-16)24-28-30-32(29-24)14-22(33)31(13-17-8-10-18-21(12-17)37-15-36-18)23(19-6-5-11-35-19)25(34)27-26(2,3)4/h5-12,23H,13-15H2,1-4H3,(H,27,34).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide has a molecular weight of 520.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 3174632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).