(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C34H54N4O6 — CID 71731836

About (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 71731836) has the molecular formula C34H54N4O6 and a molecular weight of 614.83 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 71731836
• Molecular Formula: C34H54N4O6
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.40
• IUPAC Name: (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C34H54N4O6/c1-4-5-6-7-8-9-10-11-12-13-17-22-30(39)35-25(2)31(40)36-26(3)33(42)38-23-18-21-29(38)32(41)37-28(34(43)44)24-27-19-15-14-16-20-27/h14-16,19-20,25-26,28-29H,4-13,17-18,21-24H2,1-3H3,(H,35,39)(H,36,40)(H,37,41)(H,43,44)/t25-,26-,28-,29-/m1/s1
• InChIKey: XYTVRNVIWSHMQU-BOXYVWFNSA-N
• XLogP: 4.50
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 71731836) is (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is XYTVRNVIWSHMQU-BOXYVWFNSA-N. The full InChI is InChI=1S/C34H54N4O6/c1-4-5-6-7-8-9-10-11-12-13-17-22-30(39)35-25(2)31(40)36-26(3)33(42)38-23-18-21-29(38)32(41)37-28(34(43)44)24-27-19-15-14-16-20-27/h14-16,19-20,25-26,28-29H,4-13,17-18,21-24H2,1-3H3,(H,35,39)(H,36,40)(H,37,41)(H,43,44)/t25-,26-,28-,29-/m1/s1.

What are the key properties of (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 614.83 g/mol, XLogP of 4.50, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71731836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).