N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide

C30H39F3N4O7S — CID 56839344

About N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 56839344) has the molecular formula C30H39F3N4O7S and a molecular weight of 656.72 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 56839344
• Molecular Formula: C30H39F3N4O7S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.25
• IUPAC Name: N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(CCc1cc2c(cc1CN1CCC[C@H]1c1nc(C(=O)NCCCCC3CCCCC3)co1)OCO2)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C30H39F3N4O7S/c31-30(32,33)45(40,41)36-27(38)12-11-21-15-25-26(44-19-43-25)16-22(21)17-37-14-6-10-24(37)29-35-23(18-42-29)28(39)34-13-5-4-9-20-7-2-1-3-8-20/h15-16,18,20,24H,1-14,17,19H2,(H,34,39)(H,36,38)/t24-/m0/s1
• InChIKey: OYIWYIIDTHEYIY-DEOSSOPVSA-N
• XLogP: 5.12
• TPSA: 140.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide (CID 56839344) is N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is O=C(CCc1cc2c(cc1CN1CCC[C@H]1c1nc(C(=O)NCCCCC3CCCCC3)co1)OCO2)NS(=O)(=O)C(F)(F)F.

What is the InChIKey of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is OYIWYIIDTHEYIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39F3N4O7S/c31-30(32,33)45(40,41)36-27(38)12-11-21-15-25-26(44-19-43-25)16-22(21)17-37-14-6-10-24(37)29-35-23(18-42-29)28(39)34-13-5-4-9-20-7-2-1-3-8-20/h15-16,18,20,24H,1-14,17,19H2,(H,34,39)(H,36,38)/t24-/m0/s1.

What are the key properties of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 656.72 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 56839344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).