tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate

C39H50N8O4 — CID 88869477

About tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 88869477) has the molecular formula C39H50N8O4 and a molecular weight of 695.89 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 88869477
• Molecular Formula: C39H50N8O4
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.40
• IUPAC Name: tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
• SMILES: [2H]N1C(c2ccc(-c3n[nH]c(C4CCCC4C(=O)OC(C)(C)C)n3)cc2)CCC1c1ccc(-c2n[nH]c(C3CCCN3C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C39H50N8O4/c1-38(2,3)50-36(48)28-10-7-9-27(28)34-41-32(43-45-34)25-16-12-23(13-17-25)29-20-21-30(40-29)24-14-18-26(19-15-24)33-42-35(46-44-33)31-11-8-22-47(31)37(49)51-39(4,5)6/h12-19,27-31,40H,7-11,20-22H2,1-6H3,(H,41,43,45)(H,42,44,46)/i/hD
• InChIKey: CUGZLCXYKOFABI-DYCDLGHISA-N
• XLogP: 7.72
• TPSA: 151.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (CID 88869477) is tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is [2H]N1C(c2ccc(-c3n[nH]c(C4CCCC4C(=O)OC(C)(C)C)n3)cc2)CCC1c1ccc(-c2n[nH]c(C3CCCN3C(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is CUGZLCXYKOFABI-DYCDLGHISA-N. The full InChI is InChI=1S/C39H50N8O4/c1-38(2,3)50-36(48)28-10-7-9-27(28)34-41-32(43-45-34)25-16-12-23(13-17-25)29-20-21-30(40-29)24-14-18-26(19-15-24)33-42-35(46-44-33)31-11-8-22-47(31)37(49)51-39(4,5)6/h12-19,27-31,40H,7-11,20-22H2,1-6H3,(H,41,43,45)(H,42,44,46)/i/hD.

What are the key properties of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 695.89 g/mol, XLogP of 7.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88869477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).