5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C20H17Cl2N5O5S — CID 22614728

IUPAC5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N5O5S/c21-14-7-6-13(8-15(14)22)33-19-24-25-26-27(19)10-17(28)16(9-18(29)30)23-20(31)32-11-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,23,31)(H,29,30)
InChIKeyKQDQVFKEIOFCPU-UHFFFAOYSA-N
MW510.36 g/mol
LogP3.47
Rot. Bonds10

About 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 22614728) has the molecular formula C20H17Cl2N5O5S and a molecular weight of 510.36 g/mol. Its IUPAC name is 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID22614728
Molecular FormulaC20H17Cl2N5O5S
Molecular Weight510.36 g/mol
Exact Mass509.03
IUPAC Name5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N5O5S/c21-14-7-6-13(8-15(14)22)33-19-24-25-26-27(19)10-17(28)16(9-18(29)30)23-20(31)32-11-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,23,31)(H,29,30)
InChIKeyKQDQVFKEIOFCPU-UHFFFAOYSA-N
XLogP3.47
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)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

Related Compounds

4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
benzyl N-[2-oxo-1-[5-(4-propan-2-ylphenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726201
benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726139
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
CID 70164625
5-(5-ethylsulfonyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285476
5-(5-ethylsulfinyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285576
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
CID 18726026
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
CID 22614638
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 22614728) is 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is KQDQVFKEIOFCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O5S/c21-14-7-6-13(8-15(14)22)33-19-24-25-26-27(19)10-17(28)16(9-18(29)30)23-20(31)32-11-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,23,31)(H,29,30).
What are the key properties of 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 510.36 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 22614728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).