3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid

C35H42N2O5 — CID 69329548

IUPAC3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CN(C(=O)CCC3CCCC3)c3cccc(C(=O)O)c3O)cc2)cc1
InChIInChI=1S/C35H42N2O5/c1-2-3-4-8-26-13-15-27(16-14-26)23-36-34(40)29-20-17-28(18-21-29)24-37(32(38)22-19-25-9-5-6-10-25)31-12-7-11-30(33(31)39)35(41)42/h7,11-18,20-21,25,39H,2-6,8-10,19,22-24H2,1H3,(H,36,40)(H,41,42)
InChIKeyHDSZNEXODIQLOS-UHFFFAOYSA-N
MW570.73 g/mol
LogP7.26
Rot. Bonds14

About 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid

3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid (PubChem CID 69329548) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid
PubChem CID69329548
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC Name3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CN(C(=O)CCC3CCCC3)c3cccc(C(=O)O)c3O)cc2)cc1
InChIInChI=1S/C35H42N2O5/c1-2-3-4-8-26-13-15-27(16-14-26)23-36-34(40)29-20-17-28(18-21-29)24-37(32(38)22-19-25-9-5-6-10-25)31-12-7-11-30(33(31)39)35(41)42/h7,11-18,20-21,25,39H,2-6,8-10,19,22-24H2,1H3,(H,36,40)(H,41,42)
InChIKeyHDSZNEXODIQLOS-UHFFFAOYSA-N
XLogP7.26
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid
CID 70973667
5-[benzyl(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
CID 58693694
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031
2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid
CID 11157791
[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
CID 142994788
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
N-cyclohexyl-4-(4-pentylphenyl)benzamide
CID 3315464
3-(2-cyclohexylethyl)-2-hydroxybenzoic acid
CID 54291204
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
CID 58693688
N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide
CID 5177723

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid (CID 69329548) is 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid is CCCCCc1ccc(CNC(=O)c2ccc(CN(C(=O)CCC3CCCC3)c3cccc(C(=O)O)c3O)cc2)cc1.
What is the InChIKey of 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is HDSZNEXODIQLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-2-3-4-8-26-13-15-27(16-14-26)23-36-34(40)29-20-17-28(18-21-29)24-37(32(38)22-19-25-9-5-6-10-25)31-12-7-11-30(33(31)39)35(41)42/h7,11-18,20-21,25,39H,2-6,8-10,19,22-24H2,1H3,(H,36,40)(H,41,42).
What are the key properties of 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid?
3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 570.73 g/mol, XLogP of 7.26, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 69329548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).