3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid

C35H34ClN3O4 — CID 46870876

IUPAC3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(-c3ccncc3)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C35H34ClN3O4/c1-2-3-31(24-4-6-26(7-5-24)34(42)38-19-16-32(40)41)33(25-10-12-30(36)13-11-25)35(43)39-21-28-9-8-27(20-29(28)22-39)23-14-17-37-18-15-23/h4-15,17-18,20,31,33H,2-3,16,19,21-22H2,1H3,(H,38,42)(H,40,41)
InChIKeyQOPISRFAAVVNIE-UHFFFAOYSA-N
MW596.13 g/mol
LogP6.82
Rot. Bonds11

About 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 46870876) has the molecular formula C35H34ClN3O4 and a molecular weight of 596.13 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID46870876
Molecular FormulaC35H34ClN3O4
Molecular Weight596.13 g/mol
Exact Mass595.22
IUPAC Name3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(-c3ccncc3)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C35H34ClN3O4/c1-2-3-31(24-4-6-26(7-5-24)34(42)38-19-16-32(40)41)33(25-10-12-30(36)13-11-25)35(43)39-21-28-9-8-27(20-29(28)22-39)23-14-17-37-18-15-23/h4-15,17-18,20,31,33H,2-3,16,19,21-22H2,1H3,(H,38,42)(H,40,41)
InChIKeyQOPISRFAAVVNIE-UHFFFAOYSA-N
XLogP6.82
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-(4-chlorophenyl)-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46870325
3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46870966
3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46871385
3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46870238
3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46871137
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46897029
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid
CID 75231028
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46864300
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46893917
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid (CID 46870876) is 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(-c3ccncc3)cc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is QOPISRFAAVVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O4/c1-2-3-31(24-4-6-26(7-5-24)34(42)38-19-16-32(40)41)33(25-10-12-30(36)13-11-25)35(43)39-21-28-9-8-27(20-29(28)22-39)23-14-17-37-18-15-23/h4-15,17-18,20,31,33H,2-3,16,19,21-22H2,1H3,(H,38,42)(H,40,41).
What are the key properties of 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 596.13 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46870876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).