tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C56H80FN3O9 — CID 169108891

About tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 169108891) has the molecular formula C56H80FN3O9 and a molecular weight of 958.27 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 169108891
• Molecular Formula: C56H80FN3O9
• Molecular Weight: 958.27 g/mol
• Exact Mass: 957.59
• IUPAC Name: tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(F)cc(CN(Cc2cc(C)cc(CC(C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)Cc2cc(C)cc(C[C@H](C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c1
• InChI: InChI=1S/C56H80FN3O9/c1-36-20-38(28-47(49(61)66-53(3,4)5)43-16-18-59(34-43)51(63)68-55(9,10)11)24-40(22-36)31-58(33-42-26-45(57)30-46(27-42)65-15)32-41-23-37(2)21-39(25-41)29-48(50(62)67-54(6,7)8)44-17-19-60(35-44)52(64)69-56(12,13)14/h20-27,30,43-44,47-48H,16-19,28-29,31-35H2,1-15H3/t43-,44-,47-,48?/m0/s1
• InChIKey: VMOZIBWLVWESPJ-JVFQIZMGSA-N
• XLogP: 11.17
• TPSA: 124.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.27
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
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 tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 169108891) is tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is COc1cc(F)cc(CN(Cc2cc(C)cc(CC(C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)Cc2cc(C)cc(C[C@H](C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VMOZIBWLVWESPJ-JVFQIZMGSA-N. The full InChI is InChI=1S/C56H80FN3O9/c1-36-20-38(28-47(49(61)66-53(3,4)5)43-16-18-59(34-43)51(63)68-55(9,10)11)24-40(22-36)31-58(33-42-26-45(57)30-46(27-42)65-15)32-41-23-37(2)21-39(25-41)29-48(50(62)67-54(6,7)8)44-17-19-60(35-44)52(64)69-56(12,13)14/h20-27,30,43-44,47-48H,16-19,28-29,31-35H2,1-15H3/t43-,44-,47-,48?/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 958.27 g/mol, XLogP of 11.17, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-3-[3-[[(3-fluoro-5-methoxyphenyl)methyl-[[3-methyl-5-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methyl]amino]methyl]-5-methylphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169108891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).