3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

C30H42N2O5 — CID 10152464

About 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid (PubChem CID 10152464) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 10152464
• Molecular Formula: C30H42N2O5
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.31
• IUPAC Name: 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
• SMILES: CC(C)(C)CCCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1
• InChI: InChI=1S/C30H42N2O5/c1-30(2,3)16-8-4-5-9-17-31-28(35)23-19-36-29(32-23)27-22(24-13-14-25(27)37-24)18-21-11-7-6-10-20(21)12-15-26(33)34/h6-7,10-11,19,22,24-25,27H,4-5,8-9,12-18H2,1-3H3,(H,31,35)(H,33,34)/t22-,24-,25+,27-/m0/s1
• InChIKey: HPWZLKOTRHSKTD-UQBYDPJISA-N
• XLogP: 5.92
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid (CID 10152464) is 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid is CC(C)(C)CCCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1.

What is the InChIKey of 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is HPWZLKOTRHSKTD-UQBYDPJISA-N. The full InChI is InChI=1S/C30H42N2O5/c1-30(2,3)16-8-4-5-9-17-31-28(35)23-19-36-29(32-23)27-22(24-13-14-25(27)37-24)18-21-11-7-6-10-20(21)12-15-26(33)34/h6-7,10-11,19,22,24-25,27H,4-5,8-9,12-18H2,1-3H3,(H,31,35)(H,33,34)/t22-,24-,25+,27-/m0/s1.

What are the key properties of 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid?

3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 510.68 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 10152464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).