tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate

C38H51FN4O5 — CID 67337425

About tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 67337425) has the molecular formula C38H51FN4O5 and a molecular weight of 662.85 g/mol. Its IUPAC name is tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate
• PubChem CID: 67337425
• Molecular Formula: C38H51FN4O5
• Molecular Weight: 662.85 g/mol
• Exact Mass: 662.38
• IUPAC Name: tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(CC2CN(C(=O)OC(C)(C)C)CC2OCCNCCc2cccc(F)c2)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C38H51FN4O5/c1-27-20-32(41-34(21-27)43(36(45)48-38(5,6)7)24-29-12-9-8-10-13-29)23-30-25-42(35(44)47-37(2,3)4)26-33(30)46-19-18-40-17-16-28-14-11-15-31(39)22-28/h8-15,20-22,30,33,40H,16-19,23-26H2,1-7H3
• InChIKey: FVDDHHXPIAZNFF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.85
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate (CID 67337425) is tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate is Cc1cc(CC2CN(C(=O)OC(C)(C)C)CC2OCCNCCc2cccc(F)c2)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate?

The InChIKey is FVDDHHXPIAZNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51FN4O5/c1-27-20-32(41-34(21-27)43(36(45)48-38(5,6)7)24-29-12-9-8-10-13-29)23-30-25-42(35(44)47-37(2,3)4)26-33(30)46-19-18-40-17-16-28-14-11-15-31(39)22-28/h8-15,20-22,30,33,40H,16-19,23-26H2,1-7H3.

What are the key properties of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate?

tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 662.85 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67337425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).