[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

C21H20BrCl2N3O5 — CID 98406447

IUPAC[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H20BrCl2N3O5/c1-11(2)18(25-19(29)14-8-7-12(23)9-16(14)24)21(31)32-10-17(28)26-27-20(30)13-5-3-4-6-15(13)22/h3-9,11,18H,10H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)/t18-/m1/s1
InChIKeyHOLHNXQDGFAYTG-GOSISDBHSA-N
MW545.22 g/mol
LogP3.51
Rot. Bonds7

About [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 98406447) has the molecular formula C21H20BrCl2N3O5 and a molecular weight of 545.22 g/mol. Its IUPAC name is [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
PubChem CID98406447
Molecular FormulaC21H20BrCl2N3O5
Molecular Weight545.22 g/mol
Exact Mass543.00
IUPAC Name[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H20BrCl2N3O5/c1-11(2)18(25-19(29)14-8-7-12(23)9-16(14)24)21(31)32-10-17(28)26-27-20(30)13-5-3-4-6-15(13)22/h3-9,11,18H,10H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)/t18-/m1/s1
InChIKeyHOLHNXQDGFAYTG-GOSISDBHSA-N
XLogP3.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.22
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 8848035
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566767
2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 18230809
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
N'-(2-bromobenzoyl)-2,5-dichlorobenzohydrazide
CID 7536155
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-2,4-dichlorobenzohydrazide
CID 17189044

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (CID 98406447) is [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NNC(=O)c1ccccc1Br.
What is the InChIKey of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HOLHNXQDGFAYTG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20BrCl2N3O5/c1-11(2)18(25-19(29)14-8-7-12(23)9-16(14)24)21(31)32-10-17(28)26-27-20(30)13-5-3-4-6-15(13)22/h3-9,11,18H,10H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)/t18-/m1/s1.
What are the key properties of [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 545.22 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 98406447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).