[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate

C19H16BrClN4O7 — CID 3510215

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate
SMILESNC(=O)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H16BrClN4O7/c20-13-7-12(25(30)31)5-6-14(13)23-17(27)9-32-19(29)15(8-16(22)26)24-18(28)10-1-3-11(21)4-2-10/h1-7,15H,8-9H2,(H2,22,26)(H,23,27)(H,24,28)
InChIKeyIFQIIABVTAWQNV-UHFFFAOYSA-N
MW527.72 g/mol
LogP2.17
Rot. Bonds9

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate (PubChem CID 3510215) has the molecular formula C19H16BrClN4O7 and a molecular weight of 527.72 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate
PubChem CID3510215
Molecular FormulaC19H16BrClN4O7
Molecular Weight527.72 g/mol
Exact Mass525.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate
SMILESNC(=O)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H16BrClN4O7/c20-13-7-12(25(30)31)5-6-14(13)23-17(27)9-32-19(29)15(8-16(22)26)24-18(28)10-1-3-11(21)4-2-10/h1-7,15H,8-9H2,(H2,22,26)(H,23,27)(H,24,28)
InChIKeyIFQIIABVTAWQNV-UHFFFAOYSA-N
XLogP2.17
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 52.17
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'}

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Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98384594
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
CID 43710479
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309521
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate (CID 3510215) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate is NC(=O)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
The InChIKey is IFQIIABVTAWQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O7/c20-13-7-12(25(30)31)5-6-14(13)23-17(27)9-32-19(29)15(8-16(22)26)24-18(28)10-1-3-11(21)4-2-10/h1-7,15H,8-9H2,(H2,22,26)(H,23,27)(H,24,28).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate has a molecular weight of 527.72 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoate is sourced from PubChem (CID 3510215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).