tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C24H36N2O5 — CID 162640981

About tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 162640981) has the molecular formula C24H36N2O5 and a molecular weight of 435.58 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 162640981
• Molecular Formula: C24H36N2O5
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.28
• IUPAC Name: tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: [2H]C([2H])([2H])[C@H](N[C@@H](CCc1ccccc1)C(=O)OCC)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H36N2O5/c1-6-30-22(28)19(15-14-18-11-8-7-9-12-18)25-17(2)21(27)26-16-10-13-20(26)23(29)31-24(3,4)5/h7-9,11-12,17,19-20,25H,6,10,13-16H2,1-5H3/t17-,19-,20-/m0/s1/i2D3
• InChIKey: COROOYFPXSPNBH-XWTSCHDXSA-N
• XLogP: 2.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 162640981) is tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is [2H]C([2H])([2H])[C@H](N[C@@H](CCc1ccccc1)C(=O)OCC)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is COROOYFPXSPNBH-XWTSCHDXSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-6-30-22(28)19(15-14-18-11-8-7-9-12-18)25-17(2)21(27)26-16-10-13-20(26)23(29)31-24(3,4)5/h7-9,11-12,17,19-20,25H,6,10,13-16H2,1-5H3/t17-,19-,20-/m0/s1/i2D3.

What are the key properties of tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 435.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 162640981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).