4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C23H34N2O6 — CID 3159365

IUPAC4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCCNC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)(OC1=O)C2(C)C
InChIInChI=1S/C23H34N2O6/c1-18(2)20(5)8-10-22(18,30-16(20)28)14(26)24-12-7-13-25-15(27)23-11-9-21(6,17(29)31-23)19(23,3)4/h7-13H2,1-6H3,(H,24,26)(H,25,27)/t20-,21?,22+,23?/m1/s1
InChIKeyXGRKUKXYQLTUHB-NHIVGREZSA-N
MW434.53 g/mol
LogP1.85
Rot. Bonds6

About 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3159365) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID3159365
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCCNC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)(OC1=O)C2(C)C
InChIInChI=1S/C23H34N2O6/c1-18(2)20(5)8-10-22(18,30-16(20)28)14(26)24-12-7-13-25-15(27)23-11-9-21(6,17(29)31-23)19(23,3)4/h7-13H2,1-6H3,(H,24,26)(H,25,27)/t20-,21?,22+,23?/m1/s1
InChIKeyXGRKUKXYQLTUHB-NHIVGREZSA-N
XLogP1.85
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3159365) is 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCCCNC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is XGRKUKXYQLTUHB-NHIVGREZSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-18(2)20(5)8-10-22(18,30-16(20)28)14(26)24-12-7-13-25-15(27)23-11-9-21(6,17(29)31-23)19(23,3)4/h7-13H2,1-6H3,(H,24,26)(H,25,27)/t20-,21?,22+,23?/m1/s1.
What are the key properties of 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-[3-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3159365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).