tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C71H102N4O13 — CID 176775311

About tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 176775311) has the molecular formula C71H102N4O13 and a molecular weight of 1219.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 176775311
• Molecular Formula: C71H102N4O13
• Molecular Weight: 1219.61 g/mol
• Exact Mass: 1218.74
• IUPAC Name: tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C(Cc1cccc(CN(Cc2cccc(CC(C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)Cc2cc3c(CC(C(=O)OC(C)(C)C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)cccc3o2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C71H102N4O13/c1-66(2,3)83-60(76)56(51-28-31-73(42-51)63(79)86-69(10,11)12)36-46-22-19-24-48(34-46)40-72(41-49-25-20-23-47(35-49)37-57(61(77)84-67(4,5)6)52-29-32-74(43-52)64(80)87-70(13,14)15)45-54-39-55-50(26-21-27-59(55)82-54)38-58(62(78)85-68(7,8)9)53-30-33-75(44-53)65(81)88-71(16,17)18/h19-27,34-35,39,51-53,56-58H,28-33,36-38,40-45H2,1-18H3/t51-,52-,53-,56?,57?,58?/m0/s1
• InChIKey: YSTYWCZDHPSYAW-LTNCHSPWSA-N
• XLogP: 13.91
• TPSA: 183.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.61
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 176775311) is tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C(Cc1cccc(CN(Cc2cccc(CC(C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)Cc2cc3c(CC(C(=O)OC(C)(C)C)[C@H]4CCN(C(=O)OC(C)(C)C)C4)cccc3o2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is YSTYWCZDHPSYAW-LTNCHSPWSA-N. The full InChI is InChI=1S/C71H102N4O13/c1-66(2,3)83-60(76)56(51-28-31-73(42-51)63(79)86-69(10,11)12)36-46-22-19-24-48(34-46)40-72(41-49-25-20-23-47(35-49)37-57(61(77)84-67(4,5)6)52-29-32-74(43-52)64(80)87-70(13,14)15)45-54-39-55-50(26-21-27-59(55)82-54)38-58(62(78)85-68(7,8)9)53-30-33-75(44-53)65(81)88-71(16,17)18/h19-27,34-35,39,51-53,56-58H,28-33,36-38,40-45H2,1-18H3/t51-,52-,53-,56?,57?,58?/m0/s1.

What are the key properties of tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 1219.61 g/mol, XLogP of 13.91, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]-1-benzofuran-2-yl]methyl-[[3-[3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176775311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).