4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide

C8H14Br2N2O2S2 — CID 87506571

IUPAC4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide
SMILESNC(=O)C(Br)CCSSCCC(Br)C(N)=O
InChIInChI=1S/C8H14Br2N2O2S2/c9-5(7(11)13)1-3-15-16-4-2-6(10)8(12)14/h5-6H,1-4H2,(H2,11,13)(H2,12,14)
InChIKeyVLRKHUIHPKVTNG-UHFFFAOYSA-N
MW394.15 g/mol
LogP1.65
Rot. Bonds9

About 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide

4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide (PubChem CID 87506571) has the molecular formula C8H14Br2N2O2S2 and a molecular weight of 394.15 g/mol. Its IUPAC name is 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide.

Molecular Properties

Compound Name4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide
PubChem CID87506571
Molecular FormulaC8H14Br2N2O2S2
Molecular Weight394.15 g/mol
Exact Mass391.89
IUPAC Name4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide
SMILESNC(=O)C(Br)CCSSCCC(Br)C(N)=O
InChIInChI=1S/C8H14Br2N2O2S2/c9-5(7(11)13)1-3-15-16-4-2-6(10)8(12)14/h5-6H,1-4H2,(H2,11,13)(H2,12,14)
InChIKeyVLRKHUIHPKVTNG-UHFFFAOYSA-N
XLogP1.65
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide 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

2-bromo-5-oxohexanamide
CID 167014483
(2S)-2-bromobutanamide
CID 51414846
2-bromo-7-(2,4,6-trioxo-1,3,5-triazinan-1-yl)heptanamide
CID 141377585
(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
CID 168727153
2-bromopropanediamide
CID 13271628
2-bromo-6-chloro-6-(2,6-dimethylphenyl)hexanamide
CID 57370521
2-bromo-4-chloro-5-methylhexanamide
CID 137380324
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
2,6-dibromoheptanedioic acid
CID 16637483
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
CID 141221239
2,4-dibromo-4-ethoxybutanamide
CID 91329189

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide?
The IUPAC name of 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide (CID 87506571) is 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide.
What is the SMILES notation for 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide?
The canonical SMILES for 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide is NC(=O)C(Br)CCSSCCC(Br)C(N)=O.
What is the InChIKey of 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide?
The InChIKey is VLRKHUIHPKVTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2N2O2S2/c9-5(7(11)13)1-3-15-16-4-2-6(10)8(12)14/h5-6H,1-4H2,(H2,11,13)(H2,12,14).
What are the key properties of 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide?
4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide has a molecular weight of 394.15 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide is sourced from PubChem (CID 87506571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).