(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide

C27H28N6O5S — CID 98088404

About (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide

(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide (PubChem CID 98088404) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
• PubChem CID: 98088404
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1
• InChI: InChI=1S/C27H28N6O5S/c1-17-8-10-21(38-17)26-29-31-32(30-26)16-24(34)33(19-9-11-20-22(15-19)37-13-12-36-20)25(23-7-4-14-39-23)27(35)28-18-5-2-3-6-18/h4,7-11,14-15,18,25H,2-3,5-6,12-13,16H2,1H3,(H,28,35)/t25-/m0/s1
• InChIKey: HFVQBCZQGDNZQG-VWLOTQADSA-N
• XLogP: 3.91
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide (CID 98088404) is (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide?

The InChIKey is HFVQBCZQGDNZQG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-17-8-10-21(38-17)26-29-31-32(30-26)16-24(34)33(19-9-11-20-22(15-19)37-13-12-36-20)25(23-7-4-14-39-23)27(35)28-18-5-2-3-6-18/h4,7-11,14-15,18,25H,2-3,5-6,12-13,16H2,1H3,(H,28,35)/t25-/m0/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide?

(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide has a molecular weight of 548.63 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 98088404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).