(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 176542286

About (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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

(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 176542286) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 Name: (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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: 176542286
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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
• SMILES: CC1(C)C2(C(=O)Nc3ccc(Cc4ccc(NC(=O)C56CC[C@](C)(C(=O)O5)C6(C)C)cc4)cc3)CC[C@@]1(C)C(=O)O2
• InChI: 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?
• InChIKey: GIHONLJOVLXKEC-AHCVEUOISA-N
• XLogP: 5.40
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 176542286) is (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 CC1(C)C2(C(=O)Nc3ccc(Cc4ccc(NC(=O)C56CC[C@](C)(C(=O)O5)C6(C)C)cc4)cc3)CC[C@@]1(C)C(=O)O2.

What is the InChIKey of (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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-AHCVEUOISA-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?.

What are the key properties of (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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?

(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 (4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-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 176542286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).