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

C38H49N9O4 — CID 59616794

About tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 59616794) has the molecular formula C38H49N9O4 and a molecular weight of 696.88 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59616794
• Molecular Formula: C38H49N9O4
• Molecular Weight: 696.88 g/mol
• Exact Mass: 696.40
• IUPAC Name: tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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(C4CCCN4C(=O)OC(C)(C)C)n3)cc2)CCC1c1ccc(-c2n[nH]c(C3CCCN3C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C38H49N9O4/c1-37(2,3)50-35(48)46-21-7-9-29(46)33-40-31(42-44-33)25-15-11-23(12-16-25)27-19-20-28(39-27)24-13-17-26(18-14-24)32-41-34(45-43-32)30-10-8-22-47(30)36(49)51-38(4,5)6/h11-18,27-30,39H,7-10,19-22H2,1-6H3,(H,40,42,44)(H,41,43,45)/i/hD
• InChIKey: VXCPVNBNQQTKRI-DYCDLGHISA-N
• XLogP: 7.57
• TPSA: 154.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.88
LogP ≤ 5	7.57
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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (CID 59616794) is tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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(C4CCCN4C(=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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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 VXCPVNBNQQTKRI-DYCDLGHISA-N. The full InChI is InChI=1S/C38H49N9O4/c1-37(2,3)50-35(48)46-21-7-9-29(46)33-40-31(42-44-33)25-15-11-23(12-16-25)27-19-20-28(39-27)24-13-17-26(18-14-24)32-41-34(45-43-32)30-10-8-22-47(30)36(49)51-38(4,5)6/h11-18,27-30,39H,7-10,19-22H2,1-6H3,(H,40,42,44)(H,41,43,45)/i/hD.

What are the key properties of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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 696.88 g/mol, XLogP of 7.57, 6 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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-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 59616794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).