(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

C33H35ClN5O5P — CID 159800586

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 159800586) has the molecular formula C33H35ClN5O5P and a molecular weight of 648.10 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• PubChem CID: 159800586
• Molecular Formula: C33H35ClN5O5P
• Molecular Weight: 648.10 g/mol
• Exact Mass: 647.21
• IUPAC Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• SMILES: CCOP(C)(=O)CCCC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C33H35ClN5O5P/c1-3-44-45(2,43)19-7-10-31(40)26-13-11-25(12-14-26)21-32(41)29(20-24-8-5-4-6-9-24)36-33(42)18-15-27-22-28(34)16-17-30(27)39-23-35-37-38-39/h4-6,8-9,11-18,22-23,29H,3,7,10,19-21H2,1-2H3,(H,36,42)/b18-15+/t29-,45?/m0/s1
• InChIKey: LBPQLKLGEDJXPJ-GSTCILTPSA-N
• XLogP: 5.78
• TPSA: 133.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.10
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CID 159800586) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is CCOP(C)(=O)CCCC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The InChIKey is LBPQLKLGEDJXPJ-GSTCILTPSA-N. The full InChI is InChI=1S/C33H35ClN5O5P/c1-3-44-45(2,43)19-7-10-31(40)26-13-11-25(12-14-26)21-32(41)29(20-24-8-5-4-6-9-24)36-33(42)18-15-27-22-28(34)16-17-30(27)39-23-35-37-38-39/h4-6,8-9,11-18,22-23,29H,3,7,10,19-21H2,1-2H3,(H,36,42)/b18-15+/t29-,45?/m0/s1.

What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 648.10 g/mol, XLogP of 5.78, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 159800586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).