4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one

C20H30N8O7 — CID 18929130

IUPAC4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(C)(NCCONC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-])C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H30N8O7/c1-19(2,15(29)5-10-25-12-7-21-17(25)27(31)32)23-9-14-35-24-20(3,4)16(30)6-11-26-13-8-22-18(26)28(33)34/h7-8,12-13,23-24H,5-6,9-11,14H2,1-4H3
InChIKeyXGILTXUVFOXKOH-UHFFFAOYSA-N
MW494.51 g/mol
LogP1.18
Rot. Bonds16

About 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one

4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one (PubChem CID 18929130) has the molecular formula C20H30N8O7 and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one
PubChem CID18929130
Molecular FormulaC20H30N8O7
Molecular Weight494.51 g/mol
Exact Mass494.22
IUPAC Name4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(C)(NCCONC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-])C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H30N8O7/c1-19(2,15(29)5-10-25-12-7-21-17(25)27(31)32)23-9-14-35-24-20(3,4)16(30)6-11-26-13-8-22-18(26)28(33)34/h7-8,12-13,23-24H,5-6,9-11,14H2,1-4H3
InChIKeyXGILTXUVFOXKOH-UHFFFAOYSA-N
XLogP1.18
TPSA189.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one 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 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
The IUPAC name of 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one (CID 18929130) is 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one.
What is the SMILES notation for 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
The canonical SMILES for 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one is CC(C)(NCCONC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-])C(=O)CCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
The InChIKey is XGILTXUVFOXKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O7/c1-19(2,15(29)5-10-25-12-7-21-17(25)27(31)32)23-9-14-35-24-20(3,4)16(30)6-11-26-13-8-22-18(26)28(33)34/h7-8,12-13,23-24H,5-6,9-11,14H2,1-4H3.
What are the key properties of 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one?
4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one has a molecular weight of 494.51 g/mol, XLogP of 1.18, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one is sourced from PubChem (CID 18929130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).