(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

C28H20Cl2N2O4 — CID 10186266

IUPAC(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESN#Cc1cccc(-c2ccc(CN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](Cc3ccccc3)C(=O)O)o2)c1
InChIInChI=1S/C28H20Cl2N2O4/c29-21-9-11-23(24(30)15-21)27(33)32(25(28(34)35)14-18-5-2-1-3-6-18)17-22-10-12-26(36-22)20-8-4-7-19(13-20)16-31/h1-13,15,25H,14,17H2,(H,34,35)/t25-/m0/s1
InChIKeyZDPREBKGFJQWCA-VWLOTQADSA-N
MW519.38 g/mol
LogP6.46
Rot. Bonds8

About (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 10186266) has the molecular formula C28H20Cl2N2O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID10186266
Molecular FormulaC28H20Cl2N2O4
Molecular Weight519.38 g/mol
Exact Mass518.08
IUPAC Name(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESN#Cc1cccc(-c2ccc(CN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](Cc3ccccc3)C(=O)O)o2)c1
InChIInChI=1S/C28H20Cl2N2O4/c29-21-9-11-23(24(30)15-21)27(33)32(25(28(34)35)14-18-5-2-1-3-6-18)17-22-10-12-26(36-22)20-8-4-7-19(13-20)16-31/h1-13,15,25H,14,17H2,(H,34,35)/t25-/m0/s1
InChIKeyZDPREBKGFJQWCA-VWLOTQADSA-N
XLogP6.46
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.38
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid
CID 22490172
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10187549
2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 10186266) is (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is N#Cc1cccc(-c2ccc(CN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](Cc3ccccc3)C(=O)O)o2)c1.
What is the InChIKey of (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is ZDPREBKGFJQWCA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4/c29-21-9-11-23(24(30)15-21)27(33)32(25(28(34)35)14-18-5-2-1-3-6-18)17-22-10-12-26(36-22)20-8-4-7-19(13-20)16-31/h1-13,15,25H,14,17H2,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 519.38 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10186266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).