N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide

C27H49NO3 — CID 54048894

IUPACN-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide
SMILESCC(=O)C(=O)C(C)NC(=O)C1(C)CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C27H49NO3/c1-23(25(30)24(2)29)28-26(31)27(3)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-27/h23H,4-22H2,1-3H3,(H,28,31)
InChIKeyLRMLOLAVGDWZCQ-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.08
Rot. Bonds4

About N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide

N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide (PubChem CID 54048894) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide
PubChem CID54048894
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC NameN-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide
SMILESCC(=O)C(=O)C(C)NC(=O)C1(C)CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C27H49NO3/c1-23(25(30)24(2)29)28-26(31)27(3)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-27/h23H,4-22H2,1-3H3,(H,28,31)
InChIKeyLRMLOLAVGDWZCQ-UHFFFAOYSA-N
XLogP7.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 21354705
methyl 2-[(1-methylcyclohexanecarbonyl)amino]propanoate
CID 106828162
1-methyl-N-pentan-2-ylcyclohexane-1-carboxamide
CID 165121512
N-(1-bromopropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106829026
N-(4-hydroxybutan-2-yl)-1-methylcyclopentane-1-carboxamide
CID 115283457
N-[(2S)-1-aminopropan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 130609704
N-(4-bromopentan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106829061
N-[(2S)-1-aminopropan-2-yl]-1-methylcyclopentane-1-carboxamide;hydrochloride
CID 130609703
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106828708
N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106828986
N-[(2R)-heptan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 97027522
diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate
CID 106828158

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide?
The IUPAC name of N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide (CID 54048894) is N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide.
What is the SMILES notation for N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide?
The canonical SMILES for N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide is CC(=O)C(=O)C(C)NC(=O)C1(C)CCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide?
The InChIKey is LRMLOLAVGDWZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-23(25(30)24(2)29)28-26(31)27(3)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-27/h23H,4-22H2,1-3H3,(H,28,31).
What are the key properties of N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide?
N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide has a molecular weight of 435.69 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide is sourced from PubChem (CID 54048894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).