(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide

C25H21N3O5 — CID 1050341

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H21N3O5/c1-15-7-8-16(2)21(13-15)26-23(29)22(14-17-9-11-18(12-10-17)28(32)33)27-24(30)19-5-3-4-6-20(19)25(27)31/h3-13,22H,14H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyGPACRGIHTRACED-QFIPXVFZSA-N
MW443.46 g/mol
LogP4.06
Rot. Bonds6

About (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide

(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide (PubChem CID 1050341) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
PubChem CID1050341
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H21N3O5/c1-15-7-8-16(2)21(13-15)26-23(29)22(14-17-9-11-18(12-10-17)28(32)33)27-24(30)19-5-3-4-6-20(19)25(27)31/h3-13,22H,14H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyGPACRGIHTRACED-QFIPXVFZSA-N
XLogP4.06
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3107764
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)-3-phenylpropanamide
CID 7067695
(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2,5-dimethylphenyl)-3-phenylpropanamide
CID 1341132
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2939389
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 3313078
(2R)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1069316
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
CID 3112988
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide (CID 1050341) is (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide is Cc1ccc(C)c(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?
The InChIKey is GPACRGIHTRACED-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15-7-8-16(2)21(13-15)26-23(29)22(14-17-9-11-18(12-10-17)28(32)33)27-24(30)19-5-3-4-6-20(19)25(27)31/h3-13,22H,14H2,1-2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide has a molecular weight of 443.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 1050341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).