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

C33H38N2O6 — CID 53263044

IUPAC4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Cc4ccc(NC(=O)[C@]56CC[C@](C)(C(=O)O5)C6(C)C)cc4)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C33H38N2O6/c1-28(2)30(5)15-17-32(28,40-26(30)38)24(36)34-22-11-7-20(8-12-22)19-21-9-13-23(14-10-21)35-25(37)33-18-16-31(6,27(39)41-33)29(33,3)4/h7-14H,15-19H2,1-6H3,(H,34,36)(H,35,37)/t30-,31?,32+,33?/m1/s1
InChIKeyGIHONLJOVLXKEC-DAZIZQLOSA-N
MW558.68 g/mol
LogP5.40
Rot. Bonds6

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

4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 53263044) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID53263044
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Cc4ccc(NC(=O)[C@]56CC[C@](C)(C(=O)O5)C6(C)C)cc4)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C33H38N2O6/c1-28(2)30(5)15-17-32(28,40-26(30)38)24(36)34-22-11-7-20(8-12-22)19-21-9-13-23(14-10-21)35-25(37)33-18-16-31(6,27(39)41-33)29(33,3)4/h7-14H,15-19H2,1-6H3,(H,34,36)(H,35,37)/t30-,31?,32+,33?/m1/s1
InChIKeyGIHONLJOVLXKEC-DAZIZQLOSA-N
XLogP5.40
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-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-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 53263044) is 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc(Cc4ccc(NC(=O)[C@]56CC[C@](C)(C(=O)O5)C6(C)C)cc4)cc3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GIHONLJOVLXKEC-DAZIZQLOSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-28(2)30(5)15-17-32(28,40-26(30)38)24(36)34-22-11-7-20(8-12-22)19-21-9-13-23(14-10-21)35-25(37)33-18-16-31(6,27(39)41-33)29(33,3)4/h7-14H,15-19H2,1-6H3,(H,34,36)(H,35,37)/t30-,31?,32+,33?/m1/s1.
What are the key properties of 4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 5.40, 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-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 53263044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).