1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C38H50N4O10 — CID 58449482

About 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 58449482) has the molecular formula C38H50N4O10 and a molecular weight of 722.84 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 58449482
• Molecular Formula: C38H50N4O10
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.35
• IUPAC Name: 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2nc(N3CCC(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)ccc2c1
• InChI: InChI=1S/C38H50N4O10/c1-37(2,3)51-35(47)41-17-7-9-28(41)33(45)49-22-30(43)24-15-19-40(20-16-24)32-14-12-25-21-26(11-13-27(25)39-32)31(44)23-50-34(46)29-10-8-18-42(29)36(48)52-38(4,5)6/h11-14,21,24,28-29H,7-10,15-20,22-23H2,1-6H3/t28-,29-/m0/s1
• InChIKey: WIAGGXWMYYTCNK-VMPREFPWSA-N
• XLogP: 5.09
• TPSA: 161.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 58449482) is 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2nc(N3CCC(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)CC3)ccc2c1.

What is the InChIKey of 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is WIAGGXWMYYTCNK-VMPREFPWSA-N. The full InChI is InChI=1S/C38H50N4O10/c1-37(2,3)51-35(47)41-17-7-9-28(41)33(45)49-22-30(43)24-15-19-40(20-16-24)32-14-12-25-21-26(11-13-27(25)39-32)31(44)23-50-34(46)29-10-8-18-42(29)36(48)52-38(4,5)6/h11-14,21,24,28-29H,7-10,15-20,22-23H2,1-6H3/t28-,29-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 722.84 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58449482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).