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

C21H19Cl2N5O4S — CID 22614635

IUPAC5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESO=C(O)CC(NC(=O)CSc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=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)
InChIKeyNHAMECRVLHLVLS-UHFFFAOYSA-N
MW508.39 g/mol
LogP2.89
Rot. Bonds11

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 Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
PubChem CID22614635
Molecular FormulaC21H19Cl2N5O4S
Molecular Weight508.39 g/mol
Exact Mass507.05
IUPAC Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESO=C(O)CC(NC(=O)CSc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=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)
InChIKeyNHAMECRVLHLVLS-UHFFFAOYSA-N
XLogP2.89
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).