(2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

C24H32N6O5S — CID 40629189

About (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

(2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 40629189) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 40629189
• Molecular Formula: C24H32N6O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.22
• IUPAC Name: (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1
• InChI: InChI=1S/C24H32N6O5S/c1-3-33-12-6-11-29(21(31)16-30-27-23(26-28-30)19-10-9-17(2)35-19)22(20-8-5-14-36-20)24(32)25-15-18-7-4-13-34-18/h5,8-10,14,18,22H,3-4,6-7,11-13,15-16H2,1-2H3,(H,25,32)/t18-,22+/m0/s1
• InChIKey: RONXWPVSFDQTAT-PGRDOPGGSA-N
• XLogP: 2.59
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 40629189) is (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1.

What is the InChIKey of (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The InChIKey is RONXWPVSFDQTAT-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H32N6O5S/c1-3-33-12-6-11-29(21(31)16-30-27-23(26-28-30)19-10-9-17(2)35-19)22(20-8-5-14-36-20)24(32)25-15-18-7-4-13-34-18/h5,8-10,14,18,22H,3-4,6-7,11-13,15-16H2,1-2H3,(H,25,32)/t18-,22+/m0/s1.

What are the key properties of (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

(2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 516.62 g/mol, XLogP of 2.59, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-ethoxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40629189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).