tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C33H44N4O6 — CID 124556542

About tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 124556542) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 124556542
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C33H44N4O6/c1-5-42-26-15-13-25(14-16-26)34-30(39)27(22-23-10-7-6-8-11-23)35-29(38)24-17-20-36(21-18-24)31(40)28-12-9-19-37(28)32(41)43-33(2,3)4/h6-8,10-11,13-16,24,27-28H,5,9,12,17-22H2,1-4H3,(H,34,39)(H,35,38)/t27-,28+/m0/s1
• InChIKey: CLIRERGYYHYHBV-WUFINQPMSA-N
• XLogP: 4.39
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 124556542) is tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is CLIRERGYYHYHBV-WUFINQPMSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-5-42-26-15-13-25(14-16-26)34-30(39)27(22-23-10-7-6-8-11-23)35-29(38)24-17-20-36(21-18-24)31(40)28-12-9-19-37(28)32(41)43-33(2,3)4/h6-8,10-11,13-16,24,27-28H,5,9,12,17-22H2,1-4H3,(H,34,39)(H,35,38)/t27-,28+/m0/s1.

What are the key properties of tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124556542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).