3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

C30H30BrClN2O4 — CID 46870966

IUPAC3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(Br)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C30H30BrClN2O4/c1-2-3-26(19-4-6-21(7-5-19)29(37)33-15-14-27(35)36)28(20-9-12-25(32)13-10-20)30(38)34-17-22-8-11-24(31)16-23(22)18-34/h4-13,16,26,28H,2-3,14-15,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyWAXAWBSAFWESCA-UHFFFAOYSA-N
MW597.94 g/mol
LogP6.52
Rot. Bonds10

About 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 46870966) has the molecular formula C30H30BrClN2O4 and a molecular weight of 597.94 g/mol. Its IUPAC name is 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID46870966
Molecular FormulaC30H30BrClN2O4
Molecular Weight597.94 g/mol
Exact Mass596.11
IUPAC Name3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(Br)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C30H30BrClN2O4/c1-2-3-26(19-4-6-21(7-5-19)29(37)33-15-14-27(35)36)28(20-9-12-25(32)13-10-20)30(38)34-17-22-8-11-24(31)16-23(22)18-34/h4-13,16,26,28H,2-3,14-15,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyWAXAWBSAFWESCA-UHFFFAOYSA-N
XLogP6.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.94
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(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-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46871137
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-[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
3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937032

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (CID 46870966) is 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(Br)cc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is WAXAWBSAFWESCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrClN2O4/c1-2-3-26(19-4-6-21(7-5-19)29(37)33-15-14-27(35)36)28(20-9-12-25(32)13-10-20)30(38)34-17-22-8-11-24(31)16-23(22)18-34/h4-13,16,26,28H,2-3,14-15,17-18H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 597.94 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46870966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).