(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid

C36H35FN2O5 — CID 69168042

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(C(=O)C2CCCC2)c2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C36H35FN2O5/c37-30-15-7-9-17-33(30)39(35(41)27-12-4-5-13-27)22-23-44-28-20-18-25(19-21-28)24-32(36(42)43)38-31-16-8-6-14-29(31)34(40)26-10-2-1-3-11-26/h1-3,6-11,14-21,27,32,38H,4-5,12-13,22-24H2,(H,42,43)/t32-/m0/s1
InChIKeyQCQVHIVNWJSFGD-YTTGMZPUSA-N
MW594.68 g/mol
LogP6.77
Rot. Bonds13

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid (PubChem CID 69168042) has the molecular formula C36H35FN2O5 and a molecular weight of 594.68 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid
PubChem CID69168042
Molecular FormulaC36H35FN2O5
Molecular Weight594.68 g/mol
Exact Mass594.25
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(C(=O)C2CCCC2)c2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C36H35FN2O5/c37-30-15-7-9-17-33(30)39(35(41)27-12-4-5-13-27)22-23-44-28-20-18-25(19-21-28)24-32(36(42)43)38-31-16-8-6-14-29(31)34(40)26-10-2-1-3-11-26/h1-3,6-11,14-21,27,32,38H,4-5,12-13,22-24H2,(H,42,43)/t32-/m0/s1
InChIKeyQCQVHIVNWJSFGD-YTTGMZPUSA-N
XLogP6.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]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

Related Compounds

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate
CID 69125991
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid
CID 69143949
2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid
CID 69126932
(2S)-2-(2-benzoylanilino)-3-[4-[3-(N-but-2-enoyl-2-fluoroanilino)propoxy]phenyl]propanoic acid
CID 90779128
methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127725
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69145255
(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid
CID 69127035
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
CID 69126582
2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid
CID 69125565
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69125619
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69126778
2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid
CID 69127734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid (CID 69168042) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(C(=O)C2CCCC2)c2ccccc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid?
The InChIKey is QCQVHIVNWJSFGD-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H35FN2O5/c37-30-15-7-9-17-33(30)39(35(41)27-12-4-5-13-27)22-23-44-28-20-18-25(19-21-28)24-32(36(42)43)38-31-16-8-6-14-29(31)34(40)26-10-2-1-3-11-26/h1-3,6-11,14-21,27,32,38H,4-5,12-13,22-24H2,(H,42,43)/t32-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid has a molecular weight of 594.68 g/mol, XLogP of 6.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopentanecarbonyl)-2-fluoroanilino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69168042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).