2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid

C31H39NO6 — CID 54336841

IUPAC2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)CCC=CCO[C@@H]1[C@@H](OCc2ccc(-c3ccccc3C(=O)O)cc2)CC[C@H]1N1CCCCCC1
InChIInChI=1S/C31H39NO6/c33-29(34)12-4-3-9-21-37-30-27(32-19-7-1-2-8-20-32)17-18-28(30)38-22-23-13-15-24(16-14-23)25-10-5-6-11-26(25)31(35)36/h3,5-6,9-11,13-16,27-28,30H,1-2,4,7-8,12,17-22H2,(H,33,34)(H,35,36)/t27-,28+,30+/m1/s1
InChIKeyTWBHOWLPCFQYIZ-UNRZKBSHSA-N
MW521.65 g/mol
LogP5.78
Rot. Bonds12

About 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid

2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid (PubChem CID 54336841) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid
PubChem CID54336841
Molecular FormulaC31H39NO6
Molecular Weight521.65 g/mol
Exact Mass521.28
IUPAC Name2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)CCC=CCO[C@@H]1[C@@H](OCc2ccc(-c3ccccc3C(=O)O)cc2)CC[C@H]1N1CCCCCC1
InChIInChI=1S/C31H39NO6/c33-29(34)12-4-3-9-21-37-30-27(32-19-7-1-2-8-20-32)17-18-28(30)38-22-23-13-15-24(16-14-23)25-10-5-6-11-26(25)31(35)36/h3,5-6,9-11,13-16,27-28,30H,1-2,4,7-8,12,17-22H2,(H,33,34)(H,35,36)/t27-,28+,30+/m1/s1
InChIKeyTWBHOWLPCFQYIZ-UNRZKBSHSA-N
XLogP5.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid (CID 54336841) is 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid is O=C(O)CCC=CCO[C@@H]1[C@@H](OCc2ccc(-c3ccccc3C(=O)O)cc2)CC[C@H]1N1CCCCCC1.
What is the InChIKey of 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid?
The InChIKey is TWBHOWLPCFQYIZ-UNRZKBSHSA-N. The full InChI is InChI=1S/C31H39NO6/c33-29(34)12-4-3-9-21-37-30-27(32-19-7-1-2-8-20-32)17-18-28(30)38-22-23-13-15-24(16-14-23)25-10-5-6-11-26(25)31(35)36/h3,5-6,9-11,13-16,27-28,30H,1-2,4,7-8,12,17-22H2,(H,33,34)(H,35,36)/t27-,28+,30+/m1/s1.
What are the key properties of 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid?
2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid has a molecular weight of 521.65 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 54336841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).