1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one

C18H31N5O7 — CID 18929142

IUPAC1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one
SMILESCC(=O)C(C)(C)NCCONC(C)(C)C(=O)COCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C18H31N5O7/c1-13(24)17(2,3)20-7-9-30-21-18(4,5)15(26)12-29-11-14(25)10-22-8-6-19-16(22)23(27)28/h6,8,14,20-21,25H,7,9-12H2,1-5H3
InChIKeyMUGBGDAURCQFPN-UHFFFAOYSA-N
MW429.47 g/mol
LogP-0.01
Rot. Bonds15

About 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one

1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one (PubChem CID 18929142) has the molecular formula C18H31N5O7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one
PubChem CID18929142
Molecular FormulaC18H31N5O7
Molecular Weight429.47 g/mol
Exact Mass429.22
IUPAC Name1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one
SMILESCC(=O)C(C)(C)NCCONC(C)(C)C(=O)COCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C18H31N5O7/c1-13(24)17(2,3)20-7-9-30-21-18(4,5)15(26)12-29-11-14(25)10-22-8-6-19-16(22)23(27)28/h6,8,14,20-21,25H,7,9-12H2,1-5H3
InChIKeyMUGBGDAURCQFPN-UHFFFAOYSA-N
XLogP-0.01
TPSA157.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one?
The IUPAC name of 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) is 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one.
What is the SMILES notation for 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one?
The canonical SMILES for 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one is CC(=O)C(C)(C)NCCONC(C)(C)C(=O)COCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one?
The InChIKey is MUGBGDAURCQFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O7/c1-13(24)17(2,3)20-7-9-30-21-18(4,5)15(26)12-29-11-14(25)10-22-8-6-19-16(22)23(27)28/h6,8,14,20-21,25H,7,9-12H2,1-5H3.
What are the key properties of 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one?
1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one has a molecular weight of 429.47 g/mol, XLogP of -0.01, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propoxy]-3-methyl-3-[2-[(2-methyl-3-oxobutan-2-yl)amino]ethoxyamino]butan-2-one is sourced from PubChem (CID 18929142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).