(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid

C37H34N4O5 — CID 69127650

About (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid (PubChem CID 69127650) has the molecular formula C37H34N4O5 and a molecular weight of 614.70 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 69127650
• Molecular Formula: C37H34N4O5
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.25
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)c2cnccn2)cc1)C(=O)O
• InChI: InChI=1S/C37H34N4O5/c42-35(29-12-5-2-6-13-29)31-14-7-8-15-32(31)40-33(37(44)45)24-27-16-18-30(19-17-27)46-23-9-22-41(26-28-10-3-1-4-11-28)36(43)34-25-38-20-21-39-34/h1-8,10-21,25,33,40H,9,22-24,26H2,(H,44,45)/t33-/m0/s1
• InChIKey: NDDHQMSVMKNHNT-XIFFEERXSA-N
• XLogP: 5.93
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid (CID 69127650) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)c2cnccn2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid?

The InChIKey is NDDHQMSVMKNHNT-XIFFEERXSA-N. The full InChI is InChI=1S/C37H34N4O5/c42-35(29-12-5-2-6-13-29)31-14-7-8-15-32(31)40-33(37(44)45)24-27-16-18-30(19-17-27)46-23-9-22-41(26-28-10-3-1-4-11-28)36(43)34-25-38-20-21-39-34/h1-8,10-21,25,33,40H,9,22-24,26H2,(H,44,45)/t33-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 614.70 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(pyrazine-2-carbonyl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).