tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C31H41N3O6 — CID 155380905

About tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 155380905) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-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-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 155380905
• Molecular Formula: C31H41N3O6
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H](Cc1cccc(N2CCN(c3cccc(O)c3)C2=O)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C31H41N3O6/c1-30(2,3)39-27(36)26(22-13-14-32(20-22)29(38)40-31(4,5)6)18-21-9-7-10-23(17-21)33-15-16-34(28(33)37)24-11-8-12-25(35)19-24/h7-12,17,19,22,26,35H,13-16,18,20H2,1-6H3/t22-,26-/m0/s1
• InChIKey: JHGUSXULAHIAAP-NVQXNPDNSA-N
• XLogP: 5.60
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-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-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 155380905) is tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-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-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-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-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@@H](Cc1cccc(N2CCN(c3cccc(O)c3)C2=O)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is JHGUSXULAHIAAP-NVQXNPDNSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-30(2,3)39-27(36)26(22-13-14-32(20-22)29(38)40-31(4,5)6)18-21-9-7-10-23(17-21)33-15-16-34(28(33)37)24-11-8-12-25(35)19-24/h7-12,17,19,22,26,35H,13-16,18,20H2,1-6H3/t22-,26-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 551.68 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155380905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).