3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

C31H33ClN2O5 — CID 46871137

IUPAC3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2cccc(OC)c2C1)c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN2O5/c1-3-5-25(20-8-10-22(11-9-20)30(37)33-17-16-28(35)36)29(21-12-14-24(32)15-13-21)31(38)34-18-23-6-4-7-27(39-2)26(23)19-34/h4,6-15,25,29H,3,5,16-19H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyJCTLKSUQHBOYOA-UHFFFAOYSA-N
MW549.07 g/mol
LogP5.76
Rot. Bonds11

About 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 46871137) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID46871137
Molecular FormulaC31H33ClN2O5
Molecular Weight549.07 g/mol
Exact Mass548.21
IUPAC Name3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2cccc(OC)c2C1)c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN2O5/c1-3-5-25(20-8-10-22(11-9-20)30(37)33-17-16-28(35)36)29(21-12-14-24(32)15-13-21)31(38)34-18-23-6-4-7-27(39-2)26(23)19-34/h4,6-15,25,29H,3,5,16-19H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyJCTLKSUQHBOYOA-UHFFFAOYSA-N
XLogP5.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid
CID 46870876
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-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid
CID 75231028
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46897029
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851827

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (CID 46871137) is 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2cccc(OC)c2C1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is JCTLKSUQHBOYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-3-5-25(20-8-10-22(11-9-20)30(37)33-17-16-28(35)36)29(21-12-14-24(32)15-13-21)31(38)34-18-23-6-4-7-27(39-2)26(23)19-34/h4,6-15,25,29H,3,5,16-19H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 549.07 g/mol, XLogP of 5.76, 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-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46871137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).