2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H34BrN5O6 — CID 58063950

IUPAC2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCn1c(CCNC(=O)OC(C)(C)C)nc2cc(Br)cnc21
InChIInChI=1S/C23H34BrN5O6/c1-22(2,3)34-20(31)25-9-7-17-28-16-13-15(24)14-27-19(16)29(17)11-12-33-18(30)8-10-26-21(32)35-23(4,5)6/h13-14H,7-12H2,1-6H3,(H,25,31)(H,26,32)
InChIKeyALEHXGVLHJXXME-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.72
Rot. Bonds9

About 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 58063950) has the molecular formula C23H34BrN5O6 and a molecular weight of 556.46 g/mol. Its IUPAC name is 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID58063950
Molecular FormulaC23H34BrN5O6
Molecular Weight556.46 g/mol
Exact Mass555.17
IUPAC Name2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCn1c(CCNC(=O)OC(C)(C)C)nc2cc(Br)cnc21
InChIInChI=1S/C23H34BrN5O6/c1-22(2,3)34-20(31)25-9-7-17-28-16-13-15(24)14-27-19(16)29(17)11-12-33-18(30)8-10-26-21(32)35-23(4,5)6/h13-14H,7-12H2,1-6H3,(H,25,31)(H,26,32)
InChIKeyALEHXGVLHJXXME-UHFFFAOYSA-N
XLogP3.72
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
tert-butyl N-[4-(7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
CID 86593760
2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 59442867
ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
CID 79302535
4-[6-bromo-2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]butanoic acid
CID 82070623
6-bromo-2-(2-chloroethyl)-3-(3-ethoxypropyl)imidazo[4,5-b]pyridine
CID 79302095
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
(6-bromo-3-methylimidazo[4,5-b]pyridin-2-yl)methanamine
CID 83899074
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79302461

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 58063950) is 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)OCCn1c(CCNC(=O)OC(C)(C)C)nc2cc(Br)cnc21.
What is the InChIKey of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ALEHXGVLHJXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN5O6/c1-22(2,3)34-20(31)25-9-7-17-28-16-13-15(24)14-27-19(16)29(17)11-12-33-18(30)8-10-26-21(32)35-23(4,5)6/h13-14H,7-12H2,1-6H3,(H,25,31)(H,26,32).
What are the key properties of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 556.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 58063950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).