benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate

C40H41N5O6 — CID 86612397

About benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate

benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate (PubChem CID 86612397) has the molecular formula C40H41N5O6 and a molecular weight of 687.80 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
• PubChem CID: 86612397
• Molecular Formula: C40H41N5O6
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.31
• IUPAC Name: benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
• SMILES: O=C(CCc1ccccc1)NC(=NCCC[C@H]1C(=O)N(C(=O)Nc2ccccc2)[C@@H]1C(=O)OCc1ccccc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C40H41N5O6/c46-34(25-23-29-14-5-1-6-15-29)43-39(44-35(47)26-24-30-16-7-2-8-17-30)41-27-13-22-33-36(38(49)51-28-31-18-9-3-10-19-31)45(37(33)48)40(50)42-32-20-11-4-12-21-32/h1-12,14-21,33,36H,13,22-28H2,(H,42,50)(H2,41,43,44,46,47)/t33-,36+/m1/s1
• InChIKey: ZIHFFGDVLJEMLK-ILFWFZRHSA-N
• XLogP: 5.42
• TPSA: 146.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate?

The IUPAC name of benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate (CID 86612397) is benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate?

The canonical SMILES for benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate is O=C(CCc1ccccc1)NC(=NCCC[C@H]1C(=O)N(C(=O)Nc2ccccc2)[C@@H]1C(=O)OCc1ccccc1)NC(=O)CCc1ccccc1.

What is the InChIKey of benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate?

The InChIKey is ZIHFFGDVLJEMLK-ILFWFZRHSA-N. The full InChI is InChI=1S/C40H41N5O6/c46-34(25-23-29-14-5-1-6-15-29)43-39(44-35(47)26-24-30-16-7-2-8-17-30)41-27-13-22-33-36(38(49)51-28-31-18-9-3-10-19-31)45(37(33)48)40(50)42-32-20-11-4-12-21-32/h1-12,14-21,33,36H,13,22-28H2,(H,42,50)(H2,41,43,44,46,47)/t33-,36+/m1/s1.

What are the key properties of benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate?

benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate has a molecular weight of 687.80 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate is sourced from PubChem (CID 86612397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).