3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one

C18H31N5O4 — CID 15186034

IUPAC3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one
SMILESCC(=O)C(C)(C)NCC(CCn1ccnc1[N+](=O)[O-])CNC(C)(C)C(C)=O
InChIInChI=1S/C18H31N5O4/c1-13(24)17(3,4)20-11-15(12-21-18(5,6)14(2)25)7-9-22-10-8-19-16(22)23(26)27/h8,10,15,20-21H,7,9,11-12H2,1-6H3
InChIKeyTWERZYRNSXOTFL-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.71
Rot. Bonds12

About 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one

3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one (PubChem CID 15186034) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one
PubChem CID15186034
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Name3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one
SMILESCC(=O)C(C)(C)NCC(CCn1ccnc1[N+](=O)[O-])CNC(C)(C)C(C)=O
InChIInChI=1S/C18H31N5O4/c1-13(24)17(3,4)20-11-15(12-21-18(5,6)14(2)25)7-9-22-10-8-19-16(22)23(26)27/h8,10,15,20-21H,7,9,11-12H2,1-6H3
InChIKeyTWERZYRNSXOTFL-UHFFFAOYSA-N
XLogP1.71
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-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 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one?
The IUPAC name of 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one (CID 15186034) is 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one.
What is the SMILES notation for 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one?
The canonical SMILES for 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one is CC(=O)C(C)(C)NCC(CCn1ccnc1[N+](=O)[O-])CNC(C)(C)C(C)=O.
What is the InChIKey of 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one?
The InChIKey is TWERZYRNSXOTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-13(24)17(3,4)20-11-15(12-21-18(5,6)14(2)25)7-9-22-10-8-19-16(22)23(26)27/h8,10,15,20-21H,7,9,11-12H2,1-6H3.
What are the key properties of 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one?
3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one has a molecular weight of 381.48 g/mol, XLogP of 1.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]butan-2-one is sourced from PubChem (CID 15186034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).