2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one

C20H35N5O5 — CID 18929166

IUPAC2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one
SMILESCCCCC(=O)C(C)(C)NOC(CNC(C)(C)C(=O)CC)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H35N5O5/c1-7-9-10-17(27)20(5,6)23-30-15(13-22-19(3,4)16(26)8-2)14-24-12-11-21-18(24)25(28)29/h11-12,15,22-23H,7-10,13-14H2,1-6H3
InChIKeyMMFKOIZANHBMRK-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.57
Rot. Bonds15

About 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one

2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one (PubChem CID 18929166) has the molecular formula C20H35N5O5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one.

Molecular Properties

Compound Name2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one
PubChem CID18929166
Molecular FormulaC20H35N5O5
Molecular Weight425.53 g/mol
Exact Mass425.26
IUPAC Name2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one
SMILESCCCCC(=O)C(C)(C)NOC(CNC(C)(C)C(=O)CC)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H35N5O5/c1-7-9-10-17(27)20(5,6)23-30-15(13-22-19(3,4)16(26)8-2)14-24-12-11-21-18(24)25(28)29/h11-12,15,22-23H,7-10,13-14H2,1-6H3
InChIKeyMMFKOIZANHBMRK-UHFFFAOYSA-N
XLogP2.57
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Ro 03-9454
CID 129807
4-[[2,2-Difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 22287770
3-[[2,2-Difluoro-3-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]propyl]amino]-3-methyl-2-oxobutanal
CID 88322615
2-[4-[[2-Hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxy-2-methylpropanenitrile
CID 133283
3-Methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one
CID 15186034
3-[[4-Hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one
CID 15186035
3-Methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-3-[3-(2-nitroimidazol-1-yl)propoxy]propyl]amino]butan-2-one
CID 18929129
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
3-Methyl-3-[[2-[(2-methyl-3-oxobutan-2-yl)amino]oxy-4-[3-(2-nitroimidazol-1-yl)propoxy]butyl]amino]butan-2-one
CID 18929134
3-Methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]-1-(2-nitroimidazol-1-yl)butan-2-one
CID 18929138
4-[(1-Amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 18929140
4-Methyl-4-[2-[(2-methyl-3-oxobutan-2-yl)amino]oxyethylamino]-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 18929151

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one?
The IUPAC name of 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one (CID 18929166) is 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one.
What is the SMILES notation for 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one?
The canonical SMILES for 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one is CCCCC(=O)C(C)(C)NOC(CNC(C)(C)C(=O)CC)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one?
The InChIKey is MMFKOIZANHBMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O5/c1-7-9-10-17(27)20(5,6)23-30-15(13-22-19(3,4)16(26)8-2)14-24-12-11-21-18(24)25(28)29/h11-12,15,22-23H,7-10,13-14H2,1-6H3.
What are the key properties of 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one?
2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one has a molecular weight of 425.53 g/mol, XLogP of 2.57, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[(2-methyl-3-oxopentan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]heptan-3-one is sourced from PubChem (CID 18929166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).