2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide

C23H23N5O7 — CID 155886336

IUPAC2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide
SMILESO=C(CNC(=O)C(Cc1ccccc1)NC(=O)CN1C(=O)CCC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N5O7/c29-19(25-16-6-8-17(9-7-16)28(34)35)13-24-23(33)18(12-15-4-2-1-3-5-15)26-20(30)14-27-21(31)10-11-22(27)32/h1-9,18H,10-14H2,(H,24,33)(H,25,29)(H,26,30)
InChIKeyYBHICHMUSRMLOH-UHFFFAOYSA-N
MW481.47 g/mol
LogP0.53
Rot. Bonds10

About 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide

2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 155886336) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide
PubChem CID155886336
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide
SMILESO=C(CNC(=O)C(Cc1ccccc1)NC(=O)CN1C(=O)CCC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N5O7/c29-19(25-16-6-8-17(9-7-16)28(34)35)13-24-23(33)18(12-15-4-2-1-3-5-15)26-20(30)14-27-21(31)10-11-22(27)32/h1-9,18H,10-14H2,(H,24,33)(H,25,29)(H,26,30)
InChIKeyYBHICHMUSRMLOH-UHFFFAOYSA-N
XLogP0.53
TPSA167.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 50.53
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 67723496
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 71403951
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-2-(4-nitroanilino)acetyl]amino]-N,3-diphenylpropanamide
CID 141192192
(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 171536017

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide (CID 155886336) is 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide is O=C(CNC(=O)C(Cc1ccccc1)NC(=O)CN1C(=O)CCC1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is YBHICHMUSRMLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O7/c29-19(25-16-6-8-17(9-7-16)28(34)35)13-24-23(33)18(12-15-4-2-1-3-5-15)26-20(30)14-27-21(31)10-11-22(27)32/h1-9,18H,10-14H2,(H,24,33)(H,25,29)(H,26,30).
What are the key properties of 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide?
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 481.47 g/mol, XLogP of 0.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-[2-(4-nitroanilino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 155886336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).