N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide

C17H30N2O4 — CID 91085791

IUPACN-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide
SMILESCC(C)(CC(C)(C)C(C=O)C=O)C(=O)NCC(C)(C)C(N)C=O
InChIInChI=1S/C17H30N2O4/c1-15(2,12(7-20)8-21)10-16(3,4)14(23)19-11-17(5,6)13(18)9-22/h7-9,12-13H,10-11,18H2,1-6H3,(H,19,23)
InChIKeyXJGFQGIXENCPKF-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.11
Rot. Bonds10

About N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide

N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide (PubChem CID 91085791) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide
PubChem CID91085791
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC NameN-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide
SMILESCC(C)(CC(C)(C)C(C=O)C=O)C(=O)NCC(C)(C)C(N)C=O
InChIInChI=1S/C17H30N2O4/c1-15(2,12(7-20)8-21)10-16(3,4)14(23)19-11-17(5,6)13(18)9-22/h7-9,12-13H,10-11,18H2,1-6H3,(H,19,23)
InChIKeyXJGFQGIXENCPKF-UHFFFAOYSA-N
XLogP1.11
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide?
The IUPAC name of N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide (CID 91085791) is N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide.
What is the SMILES notation for N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide?
The canonical SMILES for N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide is CC(C)(CC(C)(C)C(C=O)C=O)C(=O)NCC(C)(C)C(N)C=O.
What is the InChIKey of N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide?
The InChIKey is XJGFQGIXENCPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-15(2,12(7-20)8-21)10-16(3,4)14(23)19-11-17(5,6)13(18)9-22/h7-9,12-13H,10-11,18H2,1-6H3,(H,19,23).
What are the key properties of N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide?
N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide has a molecular weight of 326.44 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethyl-4-oxobutyl)-5-formyl-2,2,4,4-tetramethyl-6-oxohexanamide is sourced from PubChem (CID 91085791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).