methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate

C35H33ClN2O5 — CID 69145255

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69145255) has the molecular formula C35H33ClN2O5 and a molecular weight of 597.11 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
• PubChem CID: 69145255
• Molecular Formula: C35H33ClN2O5
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.21
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CC2)c2ccc(Cl)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C35H33ClN2O5/c1-42-35(41)32(37-31-10-6-5-9-30(31)33(39)25-7-3-2-4-8-25)23-24-11-19-29(20-12-24)43-22-21-38(34(40)26-13-14-26)28-17-15-27(36)16-18-28/h2-12,15-20,26,32,37H,13-14,21-23H2,1H3/t32-/m0/s1
• InChIKey: IPNFSQLPIXQIFX-YTTGMZPUSA-N
• XLogP: 6.59
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate (CID 69145255) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CC2)c2ccc(Cl)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

The InChIKey is IPNFSQLPIXQIFX-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H33ClN2O5/c1-42-35(41)32(37-31-10-6-5-9-30(31)33(39)25-7-3-2-4-8-25)23-24-11-19-29(20-12-24)43-22-21-38(34(40)26-13-14-26)28-17-15-27(36)16-18-28/h2-12,15-20,26,32,37H,13-14,21-23H2,1H3/t32-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 597.11 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69145255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).