1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate

C41H49FN4O9 — CID 122531902

About 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate (PubChem CID 122531902) has the molecular formula C41H49FN4O9 and a molecular weight of 760.86 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate
• PubChem CID: 122531902
• Molecular Formula: C41H49FN4O9
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.35
• IUPAC Name: 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate
• SMILES: CCOC(=O)Nc1ccc(C(=O)COC(=O)C2C(c3ccc(F)cc3)CC(N3CCC(NC(=O)OC(C)(C)C)CC3)CN2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C41H49FN4O9/c1-5-52-38(49)43-31-17-13-29(14-18-31)35(47)26-53-37(48)36-34(28-11-15-30(42)16-12-28)23-33(24-46(36)40(51)54-25-27-9-7-6-8-10-27)45-21-19-32(20-22-45)44-39(50)55-41(2,3)4/h6-18,32-34,36H,5,19-26H2,1-4H3,(H,43,49)(H,44,50)
• InChIKey: CFRHKUPUJKLHNL-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate (CID 122531902) is 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate is CCOC(=O)Nc1ccc(C(=O)COC(=O)C2C(c3ccc(F)cc3)CC(N3CCC(NC(=O)OC(C)(C)C)CC3)CN2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate?

The InChIKey is CFRHKUPUJKLHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN4O9/c1-5-52-38(49)43-31-17-13-29(14-18-31)35(47)26-53-37(48)36-34(28-11-15-30(42)16-12-28)23-33(24-46(36)40(51)54-25-27-9-7-6-8-10-27)45-21-19-32(20-22-45)44-39(50)55-41(2,3)4/h6-18,32-34,36H,5,19-26H2,1-4H3,(H,43,49)(H,44,50).

What are the key properties of 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate?

1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate has a molecular weight of 760.86 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 122531902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).