(2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid

C39H35N3O5 — CID 69126531

About (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69126531) has the molecular formula C39H35N3O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69126531
• Molecular Formula: C39H35N3O5
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(C(=O)C=Cc2cccnc2)c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C39H35N3O5/c43-37(23-20-30-11-9-24-40-28-30)42(32-14-5-2-6-15-32)25-10-26-47-33-21-18-29(19-22-33)27-36(39(45)46)41-35-17-8-7-16-34(35)38(44)31-12-3-1-4-13-31/h1-9,11-24,28,36,41H,10,25-27H2,(H,45,46)/t36-/m0/s1
• InChIKey: OQZFGBURXNXIPF-BHVANESWSA-N
• XLogP: 6.94
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid (CID 69126531) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(C(=O)C=Cc2cccnc2)c2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid?

The InChIKey is OQZFGBURXNXIPF-BHVANESWSA-N. The full InChI is InChI=1S/C39H35N3O5/c43-37(23-20-30-11-9-24-40-28-30)42(32-14-5-2-6-15-32)25-10-26-47-33-21-18-29(19-22-33)27-36(39(45)46)41-35-17-8-7-16-34(35)38(44)31-12-3-1-4-13-31/h1-9,11-24,28,36,41H,10,25-27H2,(H,45,46)/t36-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 625.73 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(3-pyridin-3-ylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).