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

C31H42N2O4S — CID 10370015

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

methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate (PubChem CID 10370015) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
• PubChem CID: 10370015
• Molecular Formula: C31H42N2O4S
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.29
• IUPAC Name: methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=S)NCCCCC3CCCCC3)co2)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C31H42N2O4S/c1-35-28(34)17-14-22-12-5-6-13-23(22)19-24-26-15-16-27(37-26)29(24)30-33-25(20-36-30)31(38)32-18-8-7-11-21-9-3-2-4-10-21/h5-6,12-13,20-21,24,26-27,29H,2-4,7-11,14-19H2,1H3,(H,32,38)/t24-,26-,27+,29-/m0/s1
• InChIKey: HFCUKDKGCVHJGU-BUXVXPHYSA-N
• XLogP: 6.30
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate (CID 10370015) is methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate.

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

The canonical SMILES for methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate is COC(=O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=S)NCCCCC3CCCCC3)co2)[C@H]2CC[C@@H]1O2.

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

The InChIKey is HFCUKDKGCVHJGU-BUXVXPHYSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-35-28(34)17-14-22-12-5-6-13-23(22)19-24-26-15-16-27(37-26)29(24)30-33-25(20-36-30)31(38)32-18-8-7-11-21-9-3-2-4-10-21/h5-6,12-13,20-21,24,26-27,29H,2-4,7-11,14-19H2,1H3,(H,32,38)/t24-,26-,27+,29-/m0/s1.

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

methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate has a molecular weight of 538.75 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 10370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).