6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

C30H34N2O4 — CID 121270909

IUPAC6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C1CCCC1
InChIInChI=1S/C30H34N2O4/c33-29(34)12-2-1-7-21-36-28-11-6-3-8-26(28)22-32(27-9-4-5-10-27)30(35)25-15-13-23(14-16-25)24-17-19-31-20-18-24/h3,6,8,11,13-20,27H,1-2,4-5,7,9-10,12,21-22H2,(H,33,34)/i22D
InChIKeySPZFHYLHVKLDJC-JDANMYFYSA-N
MW487.62 g/mol
LogP6.36
Rot. Bonds12

About 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270909) has the molecular formula C30H34N2O4 and a molecular weight of 487.62 g/mol. Its IUPAC name is 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270909
Molecular FormulaC30H34N2O4
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C1CCCC1
InChIInChI=1S/C30H34N2O4/c33-29(34)12-2-1-7-21-36-28-11-6-3-8-26(28)22-32(27-9-4-5-10-27)30(35)25-15-13-23(14-16-25)24-17-19-31-20-18-24/h3,6,8,11,13-20,27H,1-2,4-5,7,9-10,12,21-22H2,(H,33,34)/i22D
InChIKeySPZFHYLHVKLDJC-JDANMYFYSA-N
XLogP6.36
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 121270909) is 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccncc2)cc1)C1CCCC1.
What is the InChIKey of 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is SPZFHYLHVKLDJC-JDANMYFYSA-N. The full InChI is InChI=1S/C30H34N2O4/c33-29(34)12-2-1-7-21-36-28-11-6-3-8-26(28)22-32(27-9-4-5-10-27)30(35)25-15-13-23(14-16-25)24-17-19-31-20-18-24/h3,6,8,11,13-20,27H,1-2,4-5,7,9-10,12,21-22H2,(H,33,34)/i22D.
What are the key properties of 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 487.62 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).