5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid

C22H21Cl2N5O5S2 — CID 22614625

IUPAC5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
SMILESCOc1ccc(CCSC(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Sc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C22H21Cl2N5O5S2/c1-34-14-7-5-13(6-8-14)9-10-35-22(33)25-17(11-19(31)32)18(30)12-29-21(26-27-28-29)36-20-15(23)3-2-4-16(20)24/h2-8,17H,9-12H2,1H3,(H,25,33)(H,31,32)
InChIKeyLTBHKTAATDKAAR-UHFFFAOYSA-N
MW570.48 g/mol
LogP4.24
Rot. Bonds12

About 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid

5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid (PubChem CID 22614625) has the molecular formula C22H21Cl2N5O5S2 and a molecular weight of 570.48 g/mol. Its IUPAC name is 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
PubChem CID22614625
Molecular FormulaC22H21Cl2N5O5S2
Molecular Weight570.48 g/mol
Exact Mass569.04
IUPAC Name5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
SMILESCOc1ccc(CCSC(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Sc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C22H21Cl2N5O5S2/c1-34-14-7-5-13(6-8-14)9-10-35-22(33)25-17(11-19(31)32)18(30)12-29-21(26-27-28-29)36-20-15(23)3-2-4-16(20)24/h2-8,17H,9-12H2,1H3,(H,25,33)(H,31,32)
InChIKeyLTBHKTAATDKAAR-UHFFFAOYSA-N
XLogP4.24
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
CID 18726026
S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate
CID 18726380
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614522
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18725908
5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
CID 18726071
benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726139
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 18725962
butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726310
benzyl N-[2-oxo-1-[5-(4-propan-2-ylphenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726201
N-[4-(4-methoxyphenyl)butan-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51095217

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid (CID 22614625) is 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid is COc1ccc(CCSC(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Sc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
The InChIKey is LTBHKTAATDKAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O5S2/c1-34-14-7-5-13(6-8-14)9-10-35-22(33)25-17(11-19(31)32)18(30)12-29-21(26-27-28-29)36-20-15(23)3-2-4-16(20)24/h2-8,17H,9-12H2,1H3,(H,25,33)(H,31,32).
What are the key properties of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid?
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid has a molecular weight of 570.48 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22614625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).