[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate

C34H38NO4- — CID 142994788

IUPAC[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
SMILESCCCCc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(O)c(C([O-])O)c3)cc2)cc1
InChIInChI=1S/C34H38NO4/c1-2-3-6-26-9-11-27(12-10-26)13-14-28-15-17-29(18-16-28)24-35(33(37)22-19-25-7-4-5-8-25)30-20-21-32(36)31(23-30)34(38)39/h9-12,15-18,20-21,23,25,34,36,38H,2-8,19,22,24H2,1H3/q-1
InChIKeyIRAQOVOXWBELQQ-UHFFFAOYSA-N
MW524.68 g/mol
LogP5.99
Rot. Bonds10

About [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate

[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate (PubChem CID 142994788) has the molecular formula C34H38NO4- and a molecular weight of 524.68 g/mol. Its IUPAC name is [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate.

Molecular Properties

Compound Name[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
PubChem CID142994788
Molecular FormulaC34H38NO4-
Molecular Weight524.68 g/mol
Exact Mass524.28
IUPAC Name[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
SMILESCCCCc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(O)c(C([O-])O)c3)cc2)cc1
InChIInChI=1S/C34H38NO4/c1-2-3-6-26-9-11-27(12-10-26)13-14-28-15-17-29(18-16-28)24-35(33(37)22-19-25-7-4-5-8-25)30-20-21-32(36)31(23-30)34(38)39/h9-12,15-18,20-21,23,25,34,36,38H,2-8,19,22,24H2,1H3/q-1
InChIKeyIRAQOVOXWBELQQ-UHFFFAOYSA-N
XLogP5.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
CID 70973717
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
4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11377463
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea
CID 141132755
N-(4-butylphenyl)-N-methyl-3-piperidin-4-ylpropanamide
CID 86814370
3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid
CID 69329548
4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
CID 70973651
N-(4-butylphenyl)-3-cyclopentylpropanamide
CID 4076618
N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide
CID 142994785

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate?
The IUPAC name of [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate (CID 142994788) is [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate.
What is the SMILES notation for [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate?
The canonical SMILES for [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate is CCCCc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(O)c(C([O-])O)c3)cc2)cc1.
What is the InChIKey of [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate?
The InChIKey is IRAQOVOXWBELQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38NO4/c1-2-3-6-26-9-11-27(12-10-26)13-14-28-15-17-29(18-16-28)24-35(33(37)22-19-25-7-4-5-8-25)30-20-21-32(36)31(23-30)34(38)39/h9-12,15-18,20-21,23,25,34,36,38H,2-8,19,22,24H2,1H3/q-1.
What are the key properties of [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate?
[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate has a molecular weight of 524.68 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate is sourced from PubChem (CID 142994788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).