(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide

C24H32N6O4S — CID 40586391

About (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide (PubChem CID 40586391) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
• PubChem CID: 40586391
• Molecular Formula: C24H32N6O4S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC
• InChI: InChI=1S/C24H32N6O4S/c1-16(2)10-11-25-24(32)17(3)29(14-19-7-6-12-35-19)22(31)15-30-27-23(26-28-30)18-8-9-20(33-4)21(13-18)34-5/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H,25,32)/t17-/m1/s1
• InChIKey: WYTHKWVQTNHVGR-QGZVFWFLSA-N
• XLogP: 3.00
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?

The IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide (CID 40586391) is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?

The canonical SMILES for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC.

What is the InChIKey of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?

The InChIKey is WYTHKWVQTNHVGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-16(2)10-11-25-24(32)17(3)29(14-19-7-6-12-35-19)22(31)15-30-27-23(26-28-30)18-8-9-20(33-4)21(13-18)34-5/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H,25,32)/t17-/m1/s1.

What are the key properties of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide?

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide has a molecular weight of 500.63 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 40586391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).