(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid

C23H25N3O3 — CID 67979340

IUPAC(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid
SMILESCCCC/C(NC(=O)CC)=C(\Cc1ccc(-c2ccccc2C#N)nc1)C(=O)O
InChIInChI=1S/C23H25N3O3/c1-3-5-10-21(26-22(27)4-2)19(23(28)29)13-16-11-12-20(25-15-16)18-9-7-6-8-17(18)14-24/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,26,27)(H,28,29)/b21-19-
InChIKeyAUJAUYKRLOTRFX-VZCXRCSSSA-N
MW391.47 g/mol
LogP4.22
Rot. Bonds9

About (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid

(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid (PubChem CID 67979340) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid
PubChem CID67979340
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid
SMILESCCCC/C(NC(=O)CC)=C(\Cc1ccc(-c2ccccc2C#N)nc1)C(=O)O
InChIInChI=1S/C23H25N3O3/c1-3-5-10-21(26-22(27)4-2)19(23(28)29)13-16-11-12-20(25-15-16)18-9-7-6-8-17(18)14-24/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,26,27)(H,28,29)/b21-19-
InChIKeyAUJAUYKRLOTRFX-VZCXRCSSSA-N
XLogP4.22
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid
CID 67979732
(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid
CID 67979624
methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate
CID 141295805
N-[2-[[4-(2-cyanophenyl)phenyl]methylamino]-2-hydroxyethyl]pentanamide
CID 175059823
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
CID 59718054
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
2-(5-ethylpyrimidin-2-yl)benzonitrile
CID 141346373
2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
CID 143886533
N-[5-(2-cyanoanilino)-2-pyridinyl]pentanamide
CID 113037039
N-[1-[3-[4-(2-cyanophenyl)phenyl]propanoyl]cyclopentyl]pentanamide
CID 143142608
2-(2-cyanophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]benzamide
CID 55783471

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid?
The IUPAC name of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid (CID 67979340) is (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid.
What is the SMILES notation for (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid?
The canonical SMILES for (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid is CCCC/C(NC(=O)CC)=C(\Cc1ccc(-c2ccccc2C#N)nc1)C(=O)O.
What is the InChIKey of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid?
The InChIKey is AUJAUYKRLOTRFX-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-5-10-21(26-22(27)4-2)19(23(28)29)13-16-11-12-20(25-15-16)18-9-7-6-8-17(18)14-24/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,26,27)(H,28,29)/b21-19-.
What are the key properties of (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid?
(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(propanoylamino)hept-2-enoic acid is sourced from PubChem (CID 67979340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).