[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium

C20H25BrN3O2+ — CID 8937316

IUPAC[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H24BrN3O2/c1-24(2)14-18(15-6-4-3-5-7-15)23-19(25)12-13-22-20(26)16-8-10-17(21)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)(H,23,25)/p+1/t18-/m0/s1
InChIKeyNVGRRSHRCHBRJT-SFHVURJKSA-O
MW419.34 g/mol
LogP1.57
Rot. Bonds8

About [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium

[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium (PubChem CID 8937316) has the molecular formula C20H25BrN3O2+ and a molecular weight of 419.34 g/mol. Its IUPAC name is [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium
PubChem CID8937316
Molecular FormulaC20H25BrN3O2+
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H24BrN3O2/c1-24(2)14-18(15-6-4-3-5-7-15)23-19(25)12-13-22-20(26)16-8-10-17(21)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)(H,23,25)/p+1/t18-/m0/s1
InChIKeyNVGRRSHRCHBRJT-SFHVURJKSA-O
XLogP1.57
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium 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

4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide
CID 8937317
4-bromo-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 24636628
dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium
CID 8936485
4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide
CID 40790967
[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938499
4-bromo-N-[3-[1-(2-methylphenyl)ethylamino]-3-oxopropyl]benzamide
CID 51149172
dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
CID 8937909
N-[3-[1-(4-chlorophenyl)propylamino]-3-oxopropyl]benzamide
CID 24600791
4-bromo-N-[3-oxo-3-[2-(2-phenylacetyl)hydrazinyl]propyl]benzamide
CID 24637598
4-bromo-N-[3-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-oxopropyl]benzamide
CID 9481980
4-bromo-N-[3-[2-(methylamino)propylamino]-3-oxopropyl]benzamide
CID 120831395
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium (CID 8937316) is [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium is C[NH+](C)C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium?
The InChIKey is NVGRRSHRCHBRJT-SFHVURJKSA-O. The full InChI is InChI=1S/C20H24BrN3O2/c1-24(2)14-18(15-6-4-3-5-7-15)23-19(25)12-13-22-20(26)16-8-10-17(21)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)(H,23,25)/p+1/t18-/m0/s1.
What are the key properties of [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium?
[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium has a molecular weight of 419.34 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8937316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).