(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide

C25H20Cl2N2O3 — CID 1341132

IUPAC(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1
InChIInChI=1S/C25H20Cl2N2O3/c1-14-8-9-15(2)21(10-14)28-23(30)22(11-16-6-4-3-5-7-16)29-24(31)17-12-19(26)20(27)13-18(17)25(29)32/h3-10,12-13,22H,11H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyYXCKXRJEARIKNM-QFIPXVFZSA-N
MW467.35 g/mol
LogP5.46
Rot. Bonds5

About (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide

(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide (PubChem CID 1341132) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide
PubChem CID1341132
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1
InChIInChI=1S/C25H20Cl2N2O3/c1-14-8-9-15(2)21(10-14)28-23(30)22(11-16-6-4-3-5-7-16)29-24(31)17-12-19(26)20(27)13-18(17)25(29)32/h3-10,12-13,22H,11H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyYXCKXRJEARIKNM-QFIPXVFZSA-N
XLogP5.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1050341
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2791502
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2791524
(2S)-N-(2,5-dimethylphenyl)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98214363
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 3313078
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19197245
2-(1,3-dioxoisoindol-2-yl)-N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-phenylpropanamide
CID 55780672
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3107764
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide (CID 1341132) is (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide is Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1.
What is the InChIKey of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
The InChIKey is YXCKXRJEARIKNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-14-8-9-15(2)21(10-14)28-23(30)22(11-16-6-4-3-5-7-16)29-24(31)17-12-19(26)20(27)13-18(17)25(29)32/h3-10,12-13,22H,11H2,1-2H3,(H,28,30)/t22-/m0/s1.
What are the key properties of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide?
(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide has a molecular weight of 467.35 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 1341132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).