3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one

C19H33N5O5 — CID 15186035

IUPAC3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H33N5O5/c1-13(25)18(3,4)21-10-15(11-22-19(5,6)14(2)26)9-16(27)12-23-8-7-20-17(23)24(28)29/h7-8,15-16,21-22,27H,9-12H2,1-6H3
InChIKeyWERGYRZNPWMYCA-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.07
Rot. Bonds13

About 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one

3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one (PubChem CID 15186035) has the molecular formula C19H33N5O5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one
PubChem CID15186035
Molecular FormulaC19H33N5O5
Molecular Weight411.50 g/mol
Exact Mass411.25
IUPAC Name3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H33N5O5/c1-13(25)18(3,4)21-10-15(11-22-19(5,6)14(2)26)9-16(27)12-23-8-7-20-17(23)24(28)29/h7-8,15-16,21-22,27H,9-12H2,1-6H3
InChIKeyWERGYRZNPWMYCA-UHFFFAOYSA-N
XLogP1.07
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
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

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-[[2-Hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol
CID 14621584
5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol
CID 15185999
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-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
1-[2-Hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one
CID 18929142
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 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one?
The IUPAC name of 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) is 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one.
What is the SMILES notation for 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one?
The canonical SMILES for 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one is CC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)CC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one?
The InChIKey is WERGYRZNPWMYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O5/c1-13(25)18(3,4)21-10-15(11-22-19(5,6)14(2)26)9-16(27)12-23-8-7-20-17(23)24(28)29/h7-8,15-16,21-22,27H,9-12H2,1-6H3.
What are the key properties of 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one?
3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one has a molecular weight of 411.50 g/mol, XLogP of 1.07, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]amino]-3-methylbutan-2-one is sourced from PubChem (CID 15186035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).