4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

C22H34N8O8 — CID 18929161

IUPAC4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCCOCC(=O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C22H34N8O8/c1-6-37-15-18(32)21(2,3)25-13-16(14-28-12-9-24-20(28)30(35)36)38-26-22(4,5)17(31)7-10-27-11-8-23-19(27)29(33)34/h8-9,11-12,16,25-26H,6-7,10,13-15H2,1-5H3
InChIKeyIKDSOYNYTKGNFL-UHFFFAOYSA-N
MW538.56 g/mol
LogP1.20
Rot. Bonds18

About 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (PubChem CID 18929161) has the molecular formula C22H34N8O8 and a molecular weight of 538.56 g/mol. Its IUPAC name is 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
PubChem CID18929161
Molecular FormulaC22H34N8O8
Molecular Weight538.56 g/mol
Exact Mass538.25
IUPAC Name4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCCOCC(=O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C22H34N8O8/c1-6-37-15-18(32)21(2,3)25-13-16(14-28-12-9-24-20(28)30(35)36)38-26-22(4,5)17(31)7-10-27-11-8-23-19(27)29(33)34/h8-9,11-12,16,25-26H,6-7,10,13-15H2,1-5H3
InChIKeyIKDSOYNYTKGNFL-UHFFFAOYSA-N
XLogP1.20
TPSA198.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The IUPAC name of 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (CID 18929161) is 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.
What is the SMILES notation for 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The canonical SMILES for 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is CCOCC(=O)C(C)(C)NCC(Cn1ccnc1[N+](=O)[O-])ONC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The InChIKey is IKDSOYNYTKGNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O8/c1-6-37-15-18(32)21(2,3)25-13-16(14-28-12-9-24-20(28)30(35)36)38-26-22(4,5)17(31)7-10-27-11-8-23-19(27)29(33)34/h8-9,11-12,16,25-26H,6-7,10,13-15H2,1-5H3.
What are the key properties of 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one has a molecular weight of 538.56 g/mol, XLogP of 1.20, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is sourced from PubChem (CID 18929161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).