5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid

C22H20Cl2FN5O5 — CID 22614783

IUPAC5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)OCCc1ccc(F)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C22H20Cl2FN5O5/c23-16-2-1-3-17(24)15(16)10-20-27-29-30(28-20)12-19(31)18(11-21(32)33)26-22(34)35-9-8-13-4-6-14(25)7-5-13/h1-7,18H,8-12H2,(H,26,34)(H,32,33)
InChIKeyQUOJEIQKLQKDPO-UHFFFAOYSA-N
MW524.34 g/mol
LogP3.09
Rot. Bonds11

About 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid

5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid (PubChem CID 22614783) has the molecular formula C22H20Cl2FN5O5 and a molecular weight of 524.34 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
PubChem CID22614783
Molecular FormulaC22H20Cl2FN5O5
Molecular Weight524.34 g/mol
Exact Mass523.08
IUPAC Name5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)OCCc1ccc(F)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C22H20Cl2FN5O5/c23-16-2-1-3-17(24)15(16)10-20-27-29-30(28-20)12-19(31)18(11-21(32)33)26-22(34)35-9-8-13-4-6-14(25)7-5-13/h1-7,18H,8-12H2,(H,26,34)(H,32,33)
InChIKeyQUOJEIQKLQKDPO-UHFFFAOYSA-N
XLogP3.09
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid with MolForge

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Related Compounds

2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18725897
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18726330
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(3-fluorophenyl)sulfonylamino]-4-oxopentanoic acid
CID 22614537
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
CID 22614635
3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
CID 22614575
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate
CID 18726342
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614770
3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
CID 22614643
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614522
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid (CID 22614783) is 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid is O=C(O)CC(NC(=O)OCCc1ccc(F)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?
The InChIKey is QUOJEIQKLQKDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O5/c23-16-2-1-3-17(24)15(16)10-20-27-29-30(28-20)12-19(31)18(11-21(32)33)26-22(34)35-9-8-13-4-6-14(25)7-5-13/h1-7,18H,8-12H2,(H,26,34)(H,32,33).
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid has a molecular weight of 524.34 g/mol, XLogP of 3.09, 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]-3-[2-(4-fluorophenyl)ethoxycarbonylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22614783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).