2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid

C21H26N6O4S — CID 123252483

IUPAC2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)C(CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)cn1)c1nn[nH]n1
InChIInChI=1S/C21H26N6O4S/c1-13(2)11-19(21(28)29)18(20-24-26-27-25-20)10-7-16-6-3-15(12-23-16)14-4-8-17(9-5-14)32(22,30)31/h3-6,8-9,12-13,18-19H,7,10-11H2,1-2H3,(H,28,29)(H2,22,30,31)(H,24,25,26,27)
InChIKeyPLVLDEXZURUJLI-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.37
Rot. Bonds10

About 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid

2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid (PubChem CID 123252483) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid
PubChem CID123252483
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)C(CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)cn1)c1nn[nH]n1
InChIInChI=1S/C21H26N6O4S/c1-13(2)11-19(21(28)29)18(20-24-26-27-25-20)10-7-16-6-3-15(12-23-16)14-4-8-17(9-5-14)32(22,30)31/h3-6,8-9,12-13,18-19H,7,10-11H2,1-2H3,(H,28,29)(H2,22,30,31)(H,24,25,26,27)
InChIKeyPLVLDEXZURUJLI-UHFFFAOYSA-N
XLogP2.37
TPSA164.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(5-(2-(4-Fluorobenzenesulphonylamino)ethyl)-N-methylpyrrol-2-yl)-6-(3-pyridyl)hexanoic acid
CID 15057025
(2S)-2-[(1S)-2-[6-[4-(aminomethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499775
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 118499828
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 118499830
(2S)-2-[(1S)-2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499874
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid
CID 118499938
(2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499951
2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499952
(2S)-2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499958
2-[(1S)-2-pyridin-2-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499959
(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118505973

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid?
The IUPAC name of 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid (CID 123252483) is 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid.
What is the SMILES notation for 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid?
The canonical SMILES for 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid is CC(C)CC(C(=O)O)C(CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)cn1)c1nn[nH]n1.
What is the InChIKey of 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid?
The InChIKey is PLVLDEXZURUJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-13(2)11-19(21(28)29)18(20-24-26-27-25-20)10-7-16-6-3-15(12-23-16)14-4-8-17(9-5-14)32(22,30)31/h3-6,8-9,12-13,18-19H,7,10-11H2,1-2H3,(H,28,29)(H2,22,30,31)(H,24,25,26,27).
What are the key properties of 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid?
2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid has a molecular weight of 458.54 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid is sourced from PubChem (CID 123252483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).