(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C27H30N6O6S — CID 98088730

About (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98088730) has the molecular formula C27H30N6O6S and a molecular weight of 566.64 g/mol. Its IUPAC name is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98088730
• Molecular Formula: C27H30N6O6S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.19
• IUPAC Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1OC
• InChI: InChI=1S/C27H30N6O6S/c1-36-21-10-9-18(14-23(21)37-2)26-29-31-33(30-26)17-24(34)32(16-20-7-5-13-40-20)25(22-8-4-12-39-22)27(35)28-15-19-6-3-11-38-19/h4-5,7-10,12-14,19,25H,3,6,11,15-17H2,1-2H3,(H,28,35)/t19-,25+/m0/s1
• InChIKey: PLTHXBQLVQCIJN-UQBPGWFLSA-N
• XLogP: 3.08
• TPSA: 133.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98088730) is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1OC.

What is the InChIKey of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is PLTHXBQLVQCIJN-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H30N6O6S/c1-36-21-10-9-18(14-23(21)37-2)26-29-31-33(30-26)17-24(34)32(16-20-7-5-13-40-20)25(22-8-4-12-39-22)27(35)28-15-19-6-3-11-38-19/h4-5,7-10,12-14,19,25H,3,6,11,15-17H2,1-2H3,(H,28,35)/t19-,25+/m0/s1.

What are the key properties of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 566.64 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98088730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).