2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid

C32H29ClN2O5 — CID 59834261

IUPAC2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid
SMILESO=C(CCc1ccc(O)cc1)NCc1cccc(-c2ccc(CC(NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C32H29ClN2O5/c33-28-7-2-1-6-27(28)31(38)35-29(32(39)40)19-22-8-13-24(14-9-22)25-5-3-4-23(18-25)20-34-30(37)17-12-21-10-15-26(36)16-11-21/h1-11,13-16,18,29,36H,12,17,19-20H2,(H,34,37)(H,35,38)(H,39,40)
InChIKeyQPXCQRIRPWSZGM-UHFFFAOYSA-N
MW557.05 g/mol
LogP5.39
Rot. Bonds11

About 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid

2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 59834261) has the molecular formula C32H29ClN2O5 and a molecular weight of 557.05 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid
PubChem CID59834261
Molecular FormulaC32H29ClN2O5
Molecular Weight557.05 g/mol
Exact Mass556.18
IUPAC Name2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid
SMILESO=C(CCc1ccc(O)cc1)NCc1cccc(-c2ccc(CC(NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C32H29ClN2O5/c33-28-7-2-1-6-27(28)31(38)35-29(32(39)40)19-22-8-13-24(14-9-22)25-5-3-4-23(18-25)20-34-30(37)17-12-21-10-15-26(36)16-11-21/h1-11,13-16,18,29,36H,12,17,19-20H2,(H,34,37)(H,35,38)(H,39,40)
InChIKeyQPXCQRIRPWSZGM-UHFFFAOYSA-N
XLogP5.39
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
CID 22888761
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59687512
3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848
3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 143139769
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59916150
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 46878831
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid (CID 59834261) is 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid is O=C(CCc1ccc(O)cc1)NCc1cccc(-c2ccc(CC(NC(=O)c3ccccc3Cl)C(=O)O)cc2)c1.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is QPXCQRIRPWSZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O5/c33-28-7-2-1-6-27(28)31(38)35-29(32(39)40)19-22-8-13-24(14-9-22)25-5-3-4-23(18-25)20-34-30(37)17-12-21-10-15-26(36)16-11-21/h1-11,13-16,18,29,36H,12,17,19-20H2,(H,34,37)(H,35,38)(H,39,40).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid?
2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 557.05 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59834261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).