5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C20H17Cl2N5O5S — CID 23285477

IUPAC5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H17Cl2N5O5S/c21-13-6-14(22)8-15(7-13)33-19-24-26-27(25-19)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)
InChIKeyXDDWPJMWAHELEJ-UHFFFAOYSA-N
MW510.36 g/mol
LogP3.47
Rot. Bonds10

About 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 23285477) has the molecular formula C20H17Cl2N5O5S and a molecular weight of 510.36 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID23285477
Molecular FormulaC20H17Cl2N5O5S
Molecular Weight510.36 g/mol
Exact Mass509.03
IUPAC Name5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H17Cl2N5O5S/c21-13-6-14(22)8-15(7-13)33-19-24-26-27(25-19)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)
InChIKeyXDDWPJMWAHELEJ-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

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Related Compounds

5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
CID 22473026
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726208
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 159137107
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614770
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 70089529

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 23285477) is 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is XDDWPJMWAHELEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O5S/c21-13-6-14(22)8-15(7-13)33-19-24-26-27(25-19)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-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-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-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 23285477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).