5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid

C21H19Cl2N5O4S — CID 22614635

About 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid (PubChem CID 22614635) has the molecular formula C21H19Cl2N5O4S and a molecular weight of 508.39 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
• PubChem CID: 22614635
• Molecular Formula: C21H19Cl2N5O4S
• Molecular Weight: 508.39 g/mol
• Exact Mass: 507.05
• IUPAC Name: 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
• SMILES: O=C(O)CC(NC(=O)CSc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C21H19Cl2N5O4S/c22-15-7-4-8-16(23)14(15)9-19-25-27-28(26-19)11-18(29)17(10-21(31)32)24-20(30)12-33-13-5-2-1-3-6-13/h1-8,17H,9-12H2,(H,24,30)(H,31,32)
• InChIKey: NHAMECRVLHLVLS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid?

The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid (CID 22614635) is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid.

What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid?

The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid is O=C(O)CC(NC(=O)CSc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.

What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid?

The InChIKey is NHAMECRVLHLVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4S/c22-15-7-4-8-16(23)14(15)9-19-25-27-28(26-19)11-18(29)17(10-21(31)32)24-20(30)12-33-13-5-2-1-3-6-13/h1-8,17H,9-12H2,(H,24,30)(H,31,32).

What are the key properties of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid?

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 508.39 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 22614635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).