4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide

C22H32N2O6 — CID 102518239

IUPAC4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide
SMILESCC1=C(C(=O)NCCCCCCNC(=O)C2=C(C)C(C)(C)OC2=O)C(=O)OC1(C)C
InChIInChI=1S/C22H32N2O6/c1-13-15(19(27)29-21(13,3)4)17(25)23-11-9-7-8-10-12-24-18(26)16-14(2)22(5,6)30-20(16)28/h7-12H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyQJQRSBLGGYREFK-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.08
Rot. Bonds9

About 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide

4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide (PubChem CID 102518239) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide.

Molecular Properties

Compound Name4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide
PubChem CID102518239
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide
SMILESCC1=C(C(=O)NCCCCCCNC(=O)C2=C(C)C(C)(C)OC2=O)C(=O)OC1(C)C
InChIInChI=1S/C22H32N2O6/c1-13-15(19(27)29-21(13,3)4)17(25)23-11-9-7-8-10-12-24-18(26)16-14(2)22(5,6)30-20(16)28/h7-12H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyQJQRSBLGGYREFK-UHFFFAOYSA-N
XLogP2.08
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-imino-N-[6-[(2-imino-4,5,5-trimethylfuran-3-carbonyl)amino]hexyl]-4,5,5-trimethylfuran-3-carboxamide
CID 71584517
2-imino-N-[2-[(2-imino-4,5,5-trimethylfuran-3-carbonyl)amino]ethyl]-4,5,5-trimethylfuran-3-carboxamide
CID 71584247
4-methyl-2-methylimino-N-[6-[(4-methyl-2-methylimino-1-oxaspiro[4.5]dec-3-ene-3-carbonyl)amino]hexyl]-1-oxaspiro[4.5]dec-3-ene-3-carboxamide
CID 71582922
5-methyl-N-[6-[(5-methyl-2,2-diphenyl-3H-furan-4-carbonyl)amino]hexyl]-2,2-diphenyl-3H-furan-4-carboxamide
CID 11578244
N-benzyl-2-(dicyanomethylidene)-4,5,5-trimethylfuran-3-carboxamide
CID 102282464
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6574728
5-methyl-N-[6-[(5-methylpyrazine-2-carbonyl)amino]hexyl]pyrazine-2-carboxamide
CID 4963664
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
CID 14294049
6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 75417868
5-bromo-N-[6-[(5-bromo-2,3,4-trimethylbenzoyl)amino]hexyl]-2,3,4-trimethylbenzamide
CID 4730668
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
N-hexyl-2-methylbenzamide
CID 3017102

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide?
The IUPAC name of 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide (CID 102518239) is 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide.
What is the SMILES notation for 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide?
The canonical SMILES for 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide is CC1=C(C(=O)NCCCCCCNC(=O)C2=C(C)C(C)(C)OC2=O)C(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide?
The InChIKey is QJQRSBLGGYREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-13-15(19(27)29-21(13,3)4)17(25)23-11-9-7-8-10-12-24-18(26)16-14(2)22(5,6)30-20(16)28/h7-12H2,1-6H3,(H,23,25)(H,24,26).
What are the key properties of 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide?
4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-2-oxo-N-[6-[(4,5,5-trimethyl-2-oxofuran-3-carbonyl)amino]hexyl]furan-3-carboxamide is sourced from PubChem (CID 102518239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).