2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide

C29H29ClN6O5 — CID 3180153

About 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide (PubChem CID 3180153) has the molecular formula C29H29ClN6O5 and a molecular weight of 577.04 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
• PubChem CID: 3180153
• Molecular Formula: C29H29ClN6O5
• Molecular Weight: 577.04 g/mol
• Exact Mass: 576.19
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1
• InChI: InChI=1S/C29H29ClN6O5/c1-18-6-12-24(41-18)28-32-34-36(33-28)16-26(37)35(15-19-7-13-23-25(14-19)40-17-39-23)27(20-8-10-21(30)11-9-20)29(38)31-22-4-2-3-5-22/h6-14,22,27H,2-5,15-17H2,1H3,(H,31,38)
• InChIKey: AGSKGLVPMPZOAS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.04
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-2-(4-chlorophenyl)-N-cyclopentylacetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide (CID 3180153) is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)C(C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide?

The InChIKey is AGSKGLVPMPZOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O5/c1-18-6-12-24(41-18)28-32-34-36(33-28)16-26(37)35(15-19-7-13-23-25(14-19)40-17-39-23)27(20-8-10-21(30)11-9-20)29(38)31-22-4-2-3-5-22/h6-14,22,27H,2-5,15-17H2,1H3,(H,31,38).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide?

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide has a molecular weight of 577.04 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2-(4-chlorophenyl)-N-cyclopentylacetamide is sourced from PubChem (CID 3180153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).