1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate

C54H74N2O9S — CID 88644194

About 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 88644194) has the molecular formula C54H74N2O9S and a molecular weight of 927.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate
• PubChem CID: 88644194
• Molecular Formula: C54H74N2O9S
• Molecular Weight: 927.26 g/mol
• Exact Mass: 926.51
• IUPAC Name: 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate
• SMILES: CCCCCCS(=O)CCc1ccc(CCCCC2c3ccc(OC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3CCC2c2ccc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C54H74N2O9S/c1-8-9-10-13-35-66(61)36-32-39-22-20-38(21-23-39)16-11-12-17-46-44(40-24-27-42(28-25-40)62-49(57)47-18-14-33-55(47)51(59)64-53(2,3)4)30-26-41-37-43(29-31-45(41)46)63-50(58)48-19-15-34-56(48)52(60)65-54(5,6)7/h20-25,27-29,31,37,44,46-48H,8-19,26,30,32-36H2,1-7H3/t44?,46?,47?,48-,66?/m0/s1
• InChIKey: NUEPOQYUBBNVEN-FZYLKGPGSA-N
• XLogP: 11.39
• TPSA: 128.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.26
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate (CID 88644194) is 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate is CCCCCCS(=O)CCc1ccc(CCCCC2c3ccc(OC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3CCC2c2ccc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate?

The InChIKey is NUEPOQYUBBNVEN-FZYLKGPGSA-N. The full InChI is InChI=1S/C54H74N2O9S/c1-8-9-10-13-35-66(61)36-32-39-22-20-38(21-23-39)16-11-12-17-46-44(40-24-27-42(28-25-40)62-49(57)47-18-14-33-55(47)51(59)64-53(2,3)4)30-26-41-37-43(29-31-45(41)46)63-50(58)48-19-15-34-56(48)52(60)65-54(5,6)7/h20-25,27-29,31,37,44,46-48H,8-19,26,30,32-36H2,1-7H3/t44?,46?,47?,48-,66?/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 927.26 g/mol, XLogP of 11.39, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[4-[1-[4-[4-(2-hexylsulfinylethyl)phenyl]butyl]-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 88644194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).