(2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C27H30N6O5S — CID 98088782

About (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98088782) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98088782
• Molecular Formula: C27H30N6O5S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.20
• IUPAC Name: (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1
• InChI: InChI=1S/C27H30N6O5S/c1-18-7-12-23(38-18)25(27(35)28-15-21-5-3-13-37-21)32(16-22-6-4-14-39-22)24(34)17-33-30-26(29-31-33)19-8-10-20(36-2)11-9-19/h4,6-12,14,21,25H,3,5,13,15-17H2,1-2H3,(H,28,35)/t21-,25-/m0/s1
• InChIKey: DKZFIUXQXMVWRR-OFVILXPXSA-N
• XLogP: 3.38
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98088782) is (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1.

What is the InChIKey of (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is DKZFIUXQXMVWRR-OFVILXPXSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-18-7-12-23(38-18)25(27(35)28-15-21-5-3-13-37-21)32(16-22-6-4-14-39-22)24(34)17-33-30-26(29-31-33)19-8-10-20(36-2)11-9-19/h4,6-12,14,21,25H,3,5,13,15-17H2,1-2H3,(H,28,35)/t21-,25-/m0/s1.

What are the key properties of (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 550.64 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98088782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).