tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate

C66H82F4N8O12 — CID 159379878

About tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate (PubChem CID 159379878) has the molecular formula C66H82F4N8O12 and a molecular weight of 1255.42 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 159379878
• Molecular Formula: C66H82F4N8O12
• Molecular Weight: 1255.42 g/mol
• Exact Mass: 1254.60
• IUPAC Name: tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
• SMILES: C=CCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)CC1=O.CCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)CC1=O
• InChI: InChI=1S/C33H42F2N4O6.C33H40F2N4O6/c2*1-5-11-37-20-23(17-27(37)40)30(42)36-26(16-22-14-24(34)18-25(35)15-22)29(41)28-31(43)38(19-21-9-7-6-8-10-21)12-13-39(28)32(44)45-33(2,3)4/h6-10,14-15,18,23,26,28-29,41H,5,11-13,16-17,19-20H2,1-4H3,(H,36,42);5-10,14-15,18,23,26,28-29,41H,1,11-13,16-17,19-20H2,2-4H3,(H,36,42)/t2*23?,26?,28-,29-/m00/s1
• InChIKey: LKTSLDXTAFYXFL-FMTPQICDSA-N
• XLogP: 6.30
• TPSA: 238.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.42
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate (CID 159379878) is tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate is C=CCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)CC1=O.CCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)CC1=O.

What is the InChIKey of tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is LKTSLDXTAFYXFL-FMTPQICDSA-N. The full InChI is InChI=1S/C33H42F2N4O6.C33H40F2N4O6/c2*1-5-11-37-20-23(17-27(37)40)30(42)36-26(16-22-14-24(34)18-25(35)15-22)29(41)28-31(43)38(19-21-9-7-6-8-10-21)12-13-39(28)32(44)45-33(2,3)4/h6-10,14-15,18,23,26,28-29,41H,5,11-13,16-17,19-20H2,1-4H3,(H,36,42);5-10,14-15,18,23,26,28-29,41H,1,11-13,16-17,19-20H2,2-4H3,(H,36,42)/t2*23?,26?,28-,29-/m00/s1.

What are the key properties of tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate?

tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 1255.42 g/mol, XLogP of 6.30, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 159379878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).