16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid

C24H43BrN2O6 — CID 88929631

IUPAC16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C24H43BrN2O6/c25-19-22(29)26-18-14-13-15-20(24(32)33)27-21(28)16-11-9-7-5-3-1-2-4-6-8-10-12-17-23(30)31/h20H,1-19H2,(H,26,29)(H,27,28)(H,30,31)(H,32,33)
InChIKeyGIUWWZKXKJSMNB-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.78
Rot. Bonds23

About 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid

16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid (PubChem CID 88929631) has the molecular formula C24H43BrN2O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
PubChem CID88929631
Molecular FormulaC24H43BrN2O6
Molecular Weight535.52 g/mol
Exact Mass534.23
IUPAC Name16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C24H43BrN2O6/c25-19-22(29)26-18-14-13-15-20(24(32)33)27-21(28)16-11-9-7-5-3-1-2-4-6-8-10-12-17-23(30)31/h20H,1-19H2,(H,26,29)(H,27,28)(H,30,31)(H,32,33)
InChIKeyGIUWWZKXKJSMNB-UHFFFAOYSA-N
XLogP4.78
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid 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

18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 135254346
18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid
CID 158924819
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
18-[[(1S)-1-carboxy-4-[[4-[[4-[[4-[[4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946667
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732

Frequently Asked Questions

What is the IUPAC name of 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid?
The IUPAC name of 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid (CID 88929631) is 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CBr)C(=O)O.
What is the InChIKey of 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid?
The InChIKey is GIUWWZKXKJSMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43BrN2O6/c25-19-22(29)26-18-14-13-15-20(24(32)33)27-21(28)16-11-9-7-5-3-1-2-4-6-8-10-12-17-23(30)31/h20H,1-19H2,(H,26,29)(H,27,28)(H,30,31)(H,32,33).
What are the key properties of 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid?
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid has a molecular weight of 535.52 g/mol, XLogP of 4.78, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 88929631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).