tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate

C45H53BrFN3O4 — CID 173297024

About tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate (PubChem CID 173297024) has the molecular formula C45H53BrFN3O4 and a molecular weight of 798.84 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 173297024
• Molecular Formula: C45H53BrFN3O4
• Molecular Weight: 798.84 g/mol
• Exact Mass: 797.32
• IUPAC Name: tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@H](Cc1cc(F)cc(OCC=CCCCBr)c1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C45H53BrFN3O4/c1-45(2,3)54-44(52)50-25-24-48(32-35-17-9-6-10-18-35)43(51)42(50)31-40(28-38-27-39(47)30-41(29-38)53-26-16-5-4-15-23-46)49(33-36-19-11-7-12-20-36)34-37-21-13-8-14-22-37/h5-14,16-22,27,29-30,40,42H,4,15,23-26,28,31-34H2,1-3H3/t40-,42-/m0/s1
• InChIKey: LQWLCJWFZCWQKE-VYQNARHWSA-N
• XLogP: 9.59
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.84
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate (CID 173297024) is tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@H](Cc1cc(F)cc(OCC=CCCCBr)c1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is LQWLCJWFZCWQKE-VYQNARHWSA-N. The full InChI is InChI=1S/C45H53BrFN3O4/c1-45(2,3)54-44(52)50-25-24-48(32-35-17-9-6-10-18-35)43(51)42(50)31-40(28-38-27-39(47)30-41(29-38)53-26-16-5-4-15-23-46)49(33-36-19-11-7-12-20-36)34-37-21-13-8-14-22-37/h5-14,16-22,27,29-30,40,42H,4,15,23-26,28,31-34H2,1-3H3/t40-,42-/m0/s1.

What are the key properties of tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?

tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 798.84 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 173297024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).