methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate

C39H40N2O5 — CID 69127929

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate (PubChem CID 69127929) has the molecular formula C39H40N2O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate
• PubChem CID: 69127929
• Molecular Formula: C39H40N2O5
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.29
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCN(CC2CC2)C(=O)/C=C/c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C39H40N2O5/c1-45-39(44)36(40-35-16-9-8-15-34(35)38(43)32-13-6-3-7-14-32)27-30-19-22-33(23-20-30)46-26-10-25-41(28-31-17-18-31)37(42)24-21-29-11-4-2-5-12-29/h2-9,11-16,19-24,31,36,40H,10,17-18,25-28H2,1H3/b24-21+/t36-/m0/s1
• InChIKey: CMEUHXLDLMYRTG-ZYRVCXHZSA-N
• XLogP: 6.83
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', '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 methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate (CID 69127929) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(CC2CC2)C(=O)/C=C/c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate?

The InChIKey is CMEUHXLDLMYRTG-ZYRVCXHZSA-N. The full InChI is InChI=1S/C39H40N2O5/c1-45-39(44)36(40-35-16-9-8-15-34(35)38(43)32-13-6-3-7-14-32)27-30-19-22-33(23-20-30)46-26-10-25-41(28-31-17-18-31)37(42)24-21-29-11-4-2-5-12-29/h2-9,11-16,19-24,31,36,40H,10,17-18,25-28H2,1H3/b24-21+/t36-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate has a molecular weight of 616.76 g/mol, XLogP of 6.83, 16 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-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69127929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).