(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide

C32H26ClN5O2 — CID 158702176

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide (PubChem CID 158702176) has the molecular formula C32H26ClN5O2 and a molecular weight of 548.05 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide
• PubChem CID: 158702176
• Molecular Formula: C32H26ClN5O2
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.18
• IUPAC Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H26ClN5O2/c33-28-16-17-30(38-22-34-36-37-38)27(21-28)15-18-32(40)35-29(19-23-7-3-1-4-8-23)31(39)20-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-18,21-22,29H,19-20H2,(H,35,40)/b18-15+/t29-/m0/s1
• InChIKey: IDHJRUGMUWTHRD-UUPRAJRISA-N
• XLogP: 5.54
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide (CID 158702176) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide?

The InChIKey is IDHJRUGMUWTHRD-UUPRAJRISA-N. The full InChI is InChI=1S/C32H26ClN5O2/c33-28-16-17-30(38-22-34-36-37-38)27(21-28)15-18-32(40)35-29(19-23-7-3-1-4-8-23)31(39)20-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-18,21-22,29H,19-20H2,(H,35,40)/b18-15+/t29-/m0/s1.

What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide?

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide has a molecular weight of 548.05 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 158702176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).