(2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid

C34H42F2N4O9 — CID 154479419

About (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid

(2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid (PubChem CID 154479419) has the molecular formula C34H42F2N4O9 and a molecular weight of 688.73 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid
• PubChem CID: 154479419
• Molecular Formula: C34H42F2N4O9
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.29
• IUPAC Name: (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C34H42F2N4O9/c1-22(2)27(38-29(42)25-17-11-19-39(25)32(46)48-20-23-12-5-3-6-13-23)28(41)34(35,36)31(45)40(26(30(43)44)16-9-10-18-37)33(47)49-21-24-14-7-4-8-15-24/h3-8,12-15,22,25-27H,9-11,16-21,37H2,1-2H3,(H,38,42)(H,43,44)/t25?,26-,27?/m0/s1
• InChIKey: TXRXUFKAJSNJMA-QLLQDVQFSA-N
• XLogP: 3.88
• TPSA: 185.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid (CID 154479419) is (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid?

The InChIKey is TXRXUFKAJSNJMA-QLLQDVQFSA-N. The full InChI is InChI=1S/C34H42F2N4O9/c1-22(2)27(38-29(42)25-17-11-19-39(25)32(46)48-20-23-12-5-3-6-13-23)28(41)34(35,36)31(45)40(26(30(43)44)16-9-10-18-37)33(47)49-21-24-14-7-4-8-15-24/h3-8,12-15,22,25-27H,9-11,16-21,37H2,1-2H3,(H,38,42)(H,43,44)/t25?,26-,27?/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid?

(2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid has a molecular weight of 688.73 g/mol, XLogP of 3.88, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 154479419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).