N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide

C20H17N5O7 — CID 55664528

IUPACN-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
SMILESCC(C(=O)Nc1cccc(C(=O)NCC(N)=O)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N5O7/c1-10(24-19(29)13-6-3-7-14(25(31)32)16(13)20(24)30)17(27)23-12-5-2-4-11(8-12)18(28)22-9-15(21)26/h2-8,10H,9H2,1H3,(H2,21,26)(H,22,28)(H,23,27)
InChIKeyYMZFVWPNNWWDHF-UHFFFAOYSA-N
MW439.38 g/mol
LogP0.43
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide

N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide (PubChem CID 55664528) has the molecular formula C20H17N5O7 and a molecular weight of 439.38 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
PubChem CID55664528
Molecular FormulaC20H17N5O7
Molecular Weight439.38 g/mol
Exact Mass439.11
IUPAC NameN-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
SMILESCC(C(=O)Nc1cccc(C(=O)NCC(N)=O)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N5O7/c1-10(24-19(29)13-6-3-7-14(25(31)32)16(13)20(24)30)17(27)23-12-5-2-4-11(8-12)18(28)22-9-15(21)26/h2-8,10H,9H2,1H3,(H2,21,26)(H,22,28)(H,23,27)
InChIKeyYMZFVWPNNWWDHF-UHFFFAOYSA-N
XLogP0.43
TPSA181.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 50.43
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

N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 43050066
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
CID 55936216
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide (CID 55664528) is N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide is CC(C(=O)Nc1cccc(C(=O)NCC(N)=O)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide?
The InChIKey is YMZFVWPNNWWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O7/c1-10(24-19(29)13-6-3-7-14(25(31)32)16(13)20(24)30)17(27)23-12-5-2-4-11(8-12)18(28)22-9-15(21)26/h2-8,10H,9H2,1H3,(H2,21,26)(H,22,28)(H,23,27).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide?
N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide has a molecular weight of 439.38 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 55664528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).