[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

C22H22N4O7 — CID 55936388

IUPAC[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1ccccc1N1CCCC1=O
InChIInChI=1S/C22H22N4O7/c1-14(23-21(29)15-6-4-7-16(12-15)26(31)32)22(30)33-13-19(27)24-17-8-2-3-9-18(17)25-11-5-10-20(25)28/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,29)(H,24,27)/t14-/m0/s1
InChIKeyXVAPQIGLZLBRIF-AWEZNQCLSA-N
MW454.44 g/mol
LogP2.02
Rot. Bonds8

About [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55936388) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55936388
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Name[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1ccccc1N1CCCC1=O
InChIInChI=1S/C22H22N4O7/c1-14(23-21(29)15-6-4-7-16(12-15)26(31)32)22(30)33-13-19(27)24-17-8-2-3-9-18(17)25-11-5-10-20(25)28/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,29)(H,24,27)/t14-/m0/s1
InChIKeyXVAPQIGLZLBRIF-AWEZNQCLSA-N
XLogP2.02
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927106
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309521
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885940
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131387
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55936226
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936058
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(4-methylphenoxy)propanoate
CID 46669351
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 3,4-dimethylbenzoate
CID 55467953
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309508
N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 7687475
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 55936388) is [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1ccccc1N1CCCC1=O.
What is the InChIKey of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is XVAPQIGLZLBRIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-14(23-21(29)15-6-4-7-16(12-15)26(31)32)22(30)33-13-19(27)24-17-8-2-3-9-18(17)25-11-5-10-20(25)28/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,29)(H,24,27)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 454.44 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55936388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).