N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide

C18H30N6O5 — CID 15186033

IUPACN-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide
SMILESCC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)NC(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C18H30N6O5/c1-12(25)17(3,4)20-9-14(10-21-18(5,6)13(2)26)22-15(27)11-23-8-7-19-16(23)24(28)29/h7-8,14,20-21H,9-11H2,1-6H3,(H,22,27)
InChIKeyHZWNRWMDLSIMRB-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.19
Rot. Bonds12

About N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide

N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide (PubChem CID 15186033) has the molecular formula C18H30N6O5 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide
PubChem CID15186033
Molecular FormulaC18H30N6O5
Molecular Weight410.48 g/mol
Exact Mass410.23
IUPAC NameN-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide
SMILESCC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)NC(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C18H30N6O5/c1-12(25)17(3,4)20-9-14(10-21-18(5,6)13(2)26)22-15(27)11-23-8-7-19-16(23)24(28)29/h7-8,14,20-21H,9-11H2,1-6H3,(H,22,27)
InChIKeyHZWNRWMDLSIMRB-UHFFFAOYSA-N
XLogP0.19
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.19
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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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide (CID 15186033) is N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide is CC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)NC(=O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide?
The InChIKey is HZWNRWMDLSIMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O5/c1-12(25)17(3,4)20-9-14(10-21-18(5,6)13(2)26)22-15(27)11-23-8-7-19-16(23)24(28)29/h7-8,14,20-21H,9-11H2,1-6H3,(H,22,27).
What are the key properties of N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide?
N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide has a molecular weight of 410.48 g/mol, XLogP of 0.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[(2-methyl-3-oxobutan-2-yl)amino]propan-2-yl]-2-(2-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 15186033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).