(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid

C28H35N3O6 — CID 155369479

About (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid

(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 155369479) has the molecular formula C28H35N3O6 and a molecular weight of 515.63 g/mol. Its IUPAC name is (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 155369479
• Molecular Formula: C28H35N3O6
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.28
• IUPAC Name: (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: [3H]C([3H])([3H])Oc1cccc(N2CCN(c3cccc(C[C@H](C(=O)OC(C)(C)C)[C@H]4CCN(C(=O)O)C4)c3)C2=O)c1
• InChI: InChI=1S/C28H35N3O6/c1-28(2,3)37-25(32)24(20-11-12-29(18-20)27(34)35)16-19-7-5-8-21(15-19)30-13-14-31(26(30)33)22-9-6-10-23(17-22)36-4/h5-10,15,17,20,24H,11-14,16,18H2,1-4H3,(H,34,35)/t20-,24-/m0/s1/i4T3
• InChIKey: LZNXWBFLPJIVKI-SBWUYZRHSA-N
• XLogP: 4.64
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid (CID 155369479) is (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid is [3H]C([3H])([3H])Oc1cccc(N2CCN(c3cccc(C[C@H](C(=O)OC(C)(C)C)[C@H]4CCN(C(=O)O)C4)c3)C2=O)c1.

What is the InChIKey of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is LZNXWBFLPJIVKI-SBWUYZRHSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-28(2,3)37-25(32)24(20-11-12-29(18-20)27(34)35)16-19-7-5-8-21(15-19)30-13-14-31(26(30)33)22-9-6-10-23(17-22)36-4/h5-10,15,17,20,24H,11-14,16,18H2,1-4H3,(H,34,35)/t20-,24-/m0/s1/i4T3.

What are the key properties of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid?

(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 515.63 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155369479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).