5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid

C33H39NO4 — CID 70973667

IUPAC5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(-c2ccc(CN(Cc3ccc(O)c(C(=O)O)c3)C(=O)CCC3CCCC3)cc2)cc1
InChIInChI=1S/C33H39NO4/c1-2-3-6-25-9-15-28(16-10-25)29-17-11-26(12-18-29)22-34(32(36)20-14-24-7-4-5-8-24)23-27-13-19-31(35)30(21-27)33(37)38/h9-13,15-19,21,24,35H,2-8,14,20,22-23H2,1H3,(H,37,38)
InChIKeyVCQVQFUBSRYNFP-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.60
Rot. Bonds12

About 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid

5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid (PubChem CID 70973667) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid
PubChem CID70973667
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Name5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(-c2ccc(CN(Cc3ccc(O)c(C(=O)O)c3)C(=O)CCC3CCCC3)cc2)cc1
InChIInChI=1S/C33H39NO4/c1-2-3-6-25-9-15-28(16-10-25)29-17-11-26(12-18-29)22-34(32(36)20-14-24-7-4-5-8-24)23-27-13-19-31(35)30(21-27)33(37)38/h9-13,15-19,21,24,35H,2-8,14,20,22-23H2,1H3,(H,37,38)
InChIKeyVCQVQFUBSRYNFP-UHFFFAOYSA-N
XLogP7.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[benzyl(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
CID 58693694
3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid
CID 69329548
N-[(4-aminophenyl)methyl]-3-cyclopentyl-N-ethylpropanamide
CID 43458719
[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
CID 142994788
4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
CID 70973651
N-(4-butylphenyl)-3-cyclopentylpropanamide
CID 4076618
3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 11455389
4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid
CID 68521425
3-cyclopentyl-N,N-dipentylpropanamide
CID 4248024
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid (CID 70973667) is 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid is CCCCc1ccc(-c2ccc(CN(Cc3ccc(O)c(C(=O)O)c3)C(=O)CCC3CCCC3)cc2)cc1.
What is the InChIKey of 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is VCQVQFUBSRYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-2-3-6-25-9-15-28(16-10-25)29-17-11-26(12-18-29)22-34(32(36)20-14-24-7-4-5-8-24)23-27-13-19-31(35)30(21-27)33(37)38/h9-13,15-19,21,24,35H,2-8,14,20,22-23H2,1H3,(H,37,38).
What are the key properties of 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid?
5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 513.68 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 70973667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).