1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

C32H36N6O4 — CID 138744157

IUPAC1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cccnc3OC)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C32H36N6O4/c1-3-4-10-28(39)38(32(31(40)41)17-6-5-7-18-32)21-22-11-13-23(14-12-22)27-20-24(25-9-8-19-33-30(25)42-2)15-16-26(27)29-34-36-37-35-29/h8-9,11-16,19-20H,3-7,10,17-18,21H2,1-2H3,(H,40,41)(H,34,35,36,37)
InChIKeyOCINFIPRFYRVFA-UHFFFAOYSA-N
MW568.68 g/mol
LogP5.91
Rot. Bonds11

About 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 138744157) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
PubChem CID138744157
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Name1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cccnc3OC)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C32H36N6O4/c1-3-4-10-28(39)38(32(31(40)41)17-6-5-7-18-32)21-22-11-13-23(14-12-22)27-20-24(25-9-8-19-33-30(25)42-2)15-16-26(27)29-34-36-37-35-29/h8-9,11-16,19-20H,3-7,10,17-18,21H2,1-2H3,(H,40,41)(H,34,35,36,37)
InChIKeyOCINFIPRFYRVFA-UHFFFAOYSA-N
XLogP5.91
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
CID 157292493
1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
CID 138744044
1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
CID 138707118
1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
CID 19960391
1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid
CID 159279501
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
2-ethyl-3-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine
CID 138707097

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (CID 138744157) is 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(-c3cccnc3OC)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OCINFIPRFYRVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-3-4-10-28(39)38(32(31(40)41)17-6-5-7-18-32)21-22-11-13-23(14-12-22)27-20-24(25-9-8-19-33-30(25)42-2)15-16-26(27)29-34-36-37-35-29/h8-9,11-16,19-20H,3-7,10,17-18,21H2,1-2H3,(H,40,41)(H,34,35,36,37).
What are the key properties of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 568.68 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138744157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).