methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate

C30H42N2O4 — CID 139618312

About methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate

methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate (PubChem CID 139618312) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
• PubChem CID: 139618312
• Molecular Formula: C30H42N2O4
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.31
• IUPAC Name: methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccccc1C[C@@H]1CCC[C@@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1
• InChI: InChI=1S/C30H42N2O4/c1-35-28(33)18-17-23-13-5-6-14-24(23)20-25-15-9-16-26(25)30-32-27(21-36-30)29(34)31-19-8-7-12-22-10-3-2-4-11-22/h5-6,13-14,21-22,25-26H,2-4,7-12,15-20H2,1H3,(H,31,34)/t25-,26-/m0/s1
• InChIKey: VSIBKJKAQKKGKY-UIOOFZCWSA-N
• XLogP: 6.39
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
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 methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?

The IUPAC name of methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate (CID 139618312) is methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate is COC(=O)CCc1ccccc1C[C@@H]1CCC[C@@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1.

What is the InChIKey of methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?

The InChIKey is VSIBKJKAQKKGKY-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-35-28(33)18-17-23-13-5-6-14-24(23)20-25-15-9-16-26(25)30-32-27(21-36-30)29(34)31-19-8-7-12-22-10-3-2-4-11-22/h5-6,13-14,21-22,25-26H,2-4,7-12,15-20H2,1H3,(H,31,34)/t25-,26-/m0/s1.

What are the key properties of methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate?

methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate has a molecular weight of 494.68 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate is sourced from PubChem (CID 139618312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).