benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate

C33H43F3N4O7 — CID 67905238

About benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate

benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 67905238) has the molecular formula C33H43F3N4O7 and a molecular weight of 664.72 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 67905238
• Molecular Formula: C33H43F3N4O7
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.31
• IUPAC Name: benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)C(F)(F)F
• InChI: InChI=1S/C33H43F3N4O7/c1-32(2,3)47-30(44)37-18-10-16-24(27(41)33(34,35)36)38-28(42)26-17-11-19-40(26)29(43)25(20-22-12-6-4-7-13-22)39-31(45)46-21-23-14-8-5-9-15-23/h4-9,12-15,24-27,41H,10-11,16-21H2,1-3H3,(H,37,44)(H,38,42)(H,39,45)/t24?,25-,26+,27?/m1/s1
• InChIKey: VTRKHNRWSOSXIF-DUGNHKKISA-N
• XLogP: 4.23
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 67905238) is benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)C(F)(F)F.

What is the InChIKey of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The InChIKey is VTRKHNRWSOSXIF-DUGNHKKISA-N. The full InChI is InChI=1S/C33H43F3N4O7/c1-32(2,3)47-30(44)37-18-10-16-24(27(41)33(34,35)36)38-28(42)26-17-11-19-40(26)29(43)25(20-22-12-6-4-7-13-22)39-31(45)46-21-23-14-8-5-9-15-23/h4-9,12-15,24-27,41H,10-11,16-21H2,1-3H3,(H,37,44)(H,38,42)(H,39,45)/t24?,25-,26+,27?/m1/s1.

What are the key properties of benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate?

benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 664.72 g/mol, XLogP of 4.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 67905238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).