1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid

C31H32N4O3 — CID 159279501

IUPAC1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3ccccc3)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCC1
InChIInChI=1S/C31H32N4O3/c1-2-3-10-28(36)35(31(30(37)38)17-7-18-31)20-22-11-13-24(14-12-22)27-19-25(23-8-5-4-6-9-23)15-16-26(27)29-32-21-33-34-29/h4-6,8-9,11-16,19H,2-3,7,10,17-18,20-21H2,1H3,(H,37,38)
InChIKeyKYSRAPUODMKFCQ-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.72
Rot. Bonds10

About 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid

1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 159279501) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid
PubChem CID159279501
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3ccccc3)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCC1
InChIInChI=1S/C31H32N4O3/c1-2-3-10-28(36)35(31(30(37)38)17-7-18-31)20-22-11-13-24(14-12-22)27-19-25(23-8-5-4-6-9-23)15-16-26(27)29-32-21-33-34-29/h4-6,8-9,11-16,19H,2-3,7,10,17-18,20-21H2,1H3,(H,37,38)
InChIKeyKYSRAPUODMKFCQ-UHFFFAOYSA-N
XLogP6.72
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid (CID 159279501) is 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(-c3ccccc3)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is KYSRAPUODMKFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-2-3-10-28(36)35(31(30(37)38)17-7-18-31)20-22-11-13-24(14-12-22)27-19-25(23-8-5-4-6-9-23)15-16-26(27)29-32-21-33-34-29/h4-6,8-9,11-16,19H,2-3,7,10,17-18,20-21H2,1H3,(H,37,38).
What are the key properties of 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid?
1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[pentanoyl-[[4-[5-phenyl-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 159279501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).