2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C38H44N2O10S — CID 67507025

About 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 67507025) has the molecular formula C38H44N2O10S and a molecular weight of 720.84 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
• PubChem CID: 67507025
• Molecular Formula: C38H44N2O10S
• Molecular Weight: 720.84 g/mol
• Exact Mass: 720.27
• IUPAC Name: 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(C(=O)COC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C38H44N2O10S/c1-37(2,3)49-35(45)39-15-7-8-27(39)33(43)47-19-28(41)21-10-13-25-26-14-11-22(18-31(26)51-30(25)17-21)29(42)20-48-34(44)32-23-9-12-24(16-23)40(32)36(46)50-38(4,5)6/h10-11,13-14,17-18,23-24,27,32H,7-9,12,15-16,19-20H2,1-6H3/t23-,24+,27-,32-/m0/s1
• InChIKey: WIXHULQBHYAYGN-MUHFHDLTSA-N
• XLogP: 6.69
• TPSA: 145.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.84
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 67507025) is 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(C(=O)COC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)ccc12.

What is the InChIKey of 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?

The InChIKey is WIXHULQBHYAYGN-MUHFHDLTSA-N. The full InChI is InChI=1S/C38H44N2O10S/c1-37(2,3)49-35(45)39-15-7-8-27(39)33(43)47-19-28(41)21-10-13-25-26-14-11-22(18-31(26)51-30(25)17-21)29(42)20-48-34(44)32-23-9-12-24(16-23)40(32)36(46)50-38(4,5)6/h10-11,13-14,17-18,23-24,27,32H,7-9,12,15-16,19-20H2,1-6H3/t23-,24+,27-,32-/m0/s1.

What are the key properties of 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?

2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 720.84 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 67507025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).