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

C32H42N6O3 — CID 138707118

IUPAC1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(N3CCCC(C)C3)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C32H42N6O3/c1-3-4-10-29(39)38(32(31(40)41)17-6-5-7-18-32)22-24-11-13-25(14-12-24)28-20-26(37-19-8-9-23(2)21-37)15-16-27(28)30-33-35-36-34-30/h11-16,20,23H,3-10,17-19,21-22H2,1-2H3,(H,40,41)(H,33,34,35,36)
InChIKeyPHBXZHRNKWZOTK-UHFFFAOYSA-N
MW558.73 g/mol
LogP6.08
Rot. Bonds10

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

1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 138707118) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
PubChem CID138707118
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Name1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(N3CCCC(C)C3)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C32H42N6O3/c1-3-4-10-29(39)38(32(31(40)41)17-6-5-7-18-32)22-24-11-13-25(14-12-24)28-20-26(37-19-8-9-23(2)21-37)15-16-27(28)30-33-35-36-34-30/h11-16,20,23H,3-10,17-19,21-22H2,1-2H3,(H,40,41)(H,33,34,35,36)
InChIKeyPHBXZHRNKWZOTK-UHFFFAOYSA-N
XLogP6.08
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[pentanoyl-[[4-[5-pyridin-3-yloxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
CID 138744044
1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
CID 19960391
(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 138744070
2-butyl-5-chloro-3-[[4-[5-(3,3-difluoropiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138707473
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
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
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11285229
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(3-methylpyrrolidin-1-yl)phenyl]phenyl]methyl]formamide
CID 145432795
1-[[1-hydroxypentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 57036920

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (CID 138707118) is 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(N3CCCC(C)C3)ccc2-c2nn[nH]n2)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PHBXZHRNKWZOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-3-4-10-29(39)38(32(31(40)41)17-6-5-7-18-32)22-24-11-13-25(14-12-24)28-20-26(37-19-8-9-23(2)21-37)15-16-27(28)30-33-35-36-34-30/h11-16,20,23H,3-10,17-19,21-22H2,1-2H3,(H,40,41)(H,33,34,35,36).
What are the key properties of 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 558.73 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3-methylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138707118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).