5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

C28H34Br2N6O7 — CID 167286138

IUPAC5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCNC(=O)C(=O)CCC(NC(=O)c1cc(Br)c(Br)o1)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O
InChIInChI=1S/C28H34Br2N6O7/c1-31-26(40)20(37)9-8-18(32-27(41)21-12-17(29)23(30)43-21)25(39)33-19-7-4-10-36(28(19)42)14-22(38)34-24-16-6-3-5-15(11-16)13-35(24)2/h4,7,10,12,15-16,18,24H,3,5-6,8-9,11,13-14H2,1-2H3,(H,31,40)(H,32,41)(H,33,39)(H,34,38)
InChIKeyWYXGOYXKYDQHMX-UHFFFAOYSA-N
MW726.42 g/mol
LogP1.99
Rot. Bonds11

About 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (PubChem CID 167286138) has the molecular formula C28H34Br2N6O7 and a molecular weight of 726.42 g/mol. Its IUPAC name is 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

Molecular Properties

Compound Name5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
PubChem CID167286138
Molecular FormulaC28H34Br2N6O7
Molecular Weight726.42 g/mol
Exact Mass724.09
IUPAC Name5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCNC(=O)C(=O)CCC(NC(=O)c1cc(Br)c(Br)o1)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O
InChIInChI=1S/C28H34Br2N6O7/c1-31-26(40)20(37)9-8-18(32-27(41)21-12-17(29)23(30)43-21)25(39)33-19-7-4-10-36(28(19)42)14-22(38)34-24-16-6-3-5-15(11-16)13-35(24)2/h4,7,10,12,15-16,18,24H,3,5-6,8-9,11,13-14H2,1-2H3,(H,31,40)(H,32,41)(H,33,39)(H,34,38)
InChIKeyWYXGOYXKYDQHMX-UHFFFAOYSA-N
XLogP1.99
TPSA171.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.42
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The IUPAC name of 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (CID 167286138) is 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.
What is the SMILES notation for 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The canonical SMILES for 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)c1cc(Br)c(Br)o1)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O.
What is the InChIKey of 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The InChIKey is WYXGOYXKYDQHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Br2N6O7/c1-31-26(40)20(37)9-8-18(32-27(41)21-12-17(29)23(30)43-21)25(39)33-19-7-4-10-36(28(19)42)14-22(38)34-24-16-6-3-5-15(11-16)13-35(24)2/h4,7,10,12,15-16,18,24H,3,5-6,8-9,11,13-14H2,1-2H3,(H,31,40)(H,32,41)(H,33,39)(H,34,38).
What are the key properties of 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide has a molecular weight of 726.42 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dibromofuran-2-carbonyl)amino]-N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is sourced from PubChem (CID 167286138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).