6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

C15H21BrN2O6 — CID 129187208

IUPAC6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCCC(=O)O)N1C(=O)C=C(Br)C1=O
InChIInChI=1S/C15H21BrN2O6/c1-15(2,3)24-14(23)17(8-6-4-5-7-12(20)21)18-11(19)9-10(16)13(18)22/h9H,4-8H2,1-3H3,(H,20,21)
InChIKeyKZCJIJPCFYIJRU-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.43
Rot. Bonds7

About 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (PubChem CID 129187208) has the molecular formula C15H21BrN2O6 and a molecular weight of 405.25 g/mol. Its IUPAC name is 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
PubChem CID129187208
Molecular FormulaC15H21BrN2O6
Molecular Weight405.25 g/mol
Exact Mass404.06
IUPAC Name6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCCC(=O)O)N1C(=O)C=C(Br)C1=O
InChIInChI=1S/C15H21BrN2O6/c1-15(2,3)24-14(23)17(8-6-4-5-7-12(20)21)18-11(19)9-10(16)13(18)22/h9H,4-8H2,1-3H3,(H,20,21)
InChIKeyKZCJIJPCFYIJRU-UHFFFAOYSA-N
XLogP2.43
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]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

5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 10500427
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]decanoic acid
CID 10718218
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate
CID 57201710
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (CID 129187208) is 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is CC(C)(C)OC(=O)N(CCCCCC(=O)O)N1C(=O)C=C(Br)C1=O.
What is the InChIKey of 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The InChIKey is KZCJIJPCFYIJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O6/c1-15(2,3)24-14(23)17(8-6-4-5-7-12(20)21)18-11(19)9-10(16)13(18)22/h9H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid has a molecular weight of 405.25 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2,5-dioxopyrrol-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 129187208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).