(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid

C17H30BrN3O7 — CID 130368722

IUPAC(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCCC(=O)NCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C17H30BrN3O7/c1-2-14(22)20-7-8-27-9-10-28-12-16(24)21-13(17(25)26)5-3-4-6-19-15(23)11-18/h13H,2-12H2,1H3,(H,19,23)(H,20,22)(H,21,24)(H,25,26)/t13-/m1/s1
InChIKeyXOYZGJTUMLEWQA-CYBMUJFWSA-N
MW468.35 g/mol
LogP-0.20
Rot. Bonds17

About (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 130368722) has the molecular formula C17H30BrN3O7 and a molecular weight of 468.35 g/mol. Its IUPAC name is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
PubChem CID130368722
Molecular FormulaC17H30BrN3O7
Molecular Weight468.35 g/mol
Exact Mass467.13
IUPAC Name(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCCC(=O)NCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C17H30BrN3O7/c1-2-14(22)20-7-8-27-9-10-28-12-16(24)21-13(17(25)26)5-3-4-6-19-15(23)11-18/h13H,2-12H2,1H3,(H,19,23)(H,20,22)(H,21,24)(H,25,26)/t13-/m1/s1
InChIKeyXOYZGJTUMLEWQA-CYBMUJFWSA-N
XLogP-0.20
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic 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

(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 90261192
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
6-[(2-aminoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid
CID 139325563
2-(methylamino)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 175629814
2-[[2-[2-[2-[[4-carboxy-4-[(2-methyl-3-sulfopropanoyl)amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
CID 88929681
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
2-[[2-[2-[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]heptanoic acid
CID 123976668
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
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
5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
CID 159013278
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)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154954207

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The IUPAC name of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 130368722) is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid is CCC(=O)NCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O.
What is the InChIKey of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The InChIKey is XOYZGJTUMLEWQA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30BrN3O7/c1-2-14(22)20-7-8-27-9-10-28-12-16(24)21-13(17(25)26)5-3-4-6-19-15(23)11-18/h13H,2-12H2,1H3,(H,19,23)(H,20,22)(H,21,24)(H,25,26)/t13-/m1/s1.
What are the key properties of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid?
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 468.35 g/mol, XLogP of -0.20, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 130368722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).