(2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

C26H24N4O4 — CID 11751453

IUPAC(2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESN#CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCC1
InChIInChI=1S/C26H24N4O4/c27-16-26(12-3-4-13-26)25(34)30-22(24(32)33)15-17-7-9-18(10-8-17)29-23(31)20-11-14-28-21-6-2-1-5-19(20)21/h1-2,5-11,14,22H,3-4,12-13,15H2,(H,29,31)(H,30,34)(H,32,33)/t22-/m0/s1
InChIKeyPHCZVWXYXCDFOW-QFIPXVFZSA-N
MW456.50 g/mol
LogP3.68
Rot. Bonds7

About (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

(2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11751453) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11751453
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name(2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESN#CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCC1
InChIInChI=1S/C26H24N4O4/c27-16-26(12-3-4-13-26)25(34)30-22(24(32)33)15-17-7-9-18(10-8-17)29-23(31)20-11-14-28-21-6-2-1-5-19(20)21/h1-2,5-11,14,22H,3-4,12-13,15H2,(H,29,31)(H,30,34)(H,32,33)/t22-/m0/s1
InChIKeyPHCZVWXYXCDFOW-QFIPXVFZSA-N
XLogP3.68
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11751453) is (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is N#CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is PHCZVWXYXCDFOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N4O4/c27-16-26(12-3-4-13-26)25(34)30-22(24(32)33)15-17-7-9-18(10-8-17)29-23(31)20-11-14-28-21-6-2-1-5-19(20)21/h1-2,5-11,14,22H,3-4,12-13,15H2,(H,29,31)(H,30,34)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyanocyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11751453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).