(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid

C35H33ClN2O5 — CID 69127035

About (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69127035) has the molecular formula C35H33ClN2O5 and a molecular weight of 597.11 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69127035
• Molecular Formula: C35H33ClN2O5
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.21
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(C(=O)C2CC2)c2cccc(Cl)c2)cc1)C(=O)O
• InChI: InChI=1S/C35H33ClN2O5/c36-27-10-6-11-28(23-27)38(34(40)26-16-17-26)20-7-21-43-29-18-14-24(15-19-29)22-32(35(41)42)37-31-13-5-4-12-30(31)33(39)25-8-2-1-3-9-25/h1-6,8-15,18-19,23,26,32,37H,7,16-17,20-22H2,(H,41,42)/t32-/m0/s1
• InChIKey: HJDWMHCJHPDHLB-YTTGMZPUSA-N
• XLogP: 6.89
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid (CID 69127035) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(C(=O)C2CC2)c2cccc(Cl)c2)cc1)C(=O)O.

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

The InChIKey is HJDWMHCJHPDHLB-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H33ClN2O5/c36-27-10-6-11-28(23-27)38(34(40)26-16-17-26)20-7-21-43-29-18-14-24(15-19-29)22-32(35(41)42)37-31-13-5-4-12-30(31)33(39)25-8-2-1-3-9-25/h1-6,8-15,18-19,23,26,32,37H,7,16-17,20-22H2,(H,41,42)/t32-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 597.11 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(cyclopropanecarbonyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).