tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate

C32H40I3N3O6 — CID 166712048

About tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 166712048) has the molecular formula C32H40I3N3O6 and a molecular weight of 943.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 166712048
• Molecular Formula: C32H40I3N3O6
• Molecular Weight: 943.40 g/mol
• Exact Mass: 943.01
• IUPAC Name: tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H](Cc1cccc(N2CCN(c3cccc(OC(I)(I)I)c3)C2=O)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H40I3N3O6/c1-30(2,3)43-27(39)26(22-13-14-36(20-22)29(41)44-31(4,5)6)18-21-9-7-10-23(17-21)37-15-16-38(28(37)40)24-11-8-12-25(19-24)42-32(33,34)35/h7-12,17,19,22,26H,13-16,18,20H2,1-6H3/t22-,26-/m0/s1
• InChIKey: WKWSHFNYBCCTCG-NVQXNPDNSA-N
• XLogP: 8.19
• TPSA: 88.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.40
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate (CID 166712048) is tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@@H](Cc1cccc(N2CCN(c3cccc(OC(I)(I)I)c3)C2=O)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is WKWSHFNYBCCTCG-NVQXNPDNSA-N. The full InChI is InChI=1S/C32H40I3N3O6/c1-30(2,3)43-27(39)26(22-13-14-36(20-22)29(41)44-31(4,5)6)18-21-9-7-10-23(17-21)37-15-16-38(28(37)40)24-11-8-12-25(19-24)42-32(33,34)35/h7-12,17,19,22,26H,13-16,18,20H2,1-6H3/t22-,26-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 943.40 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166712048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).