methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate

C33H29ClN8O5 — CID 58116709

About methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate

methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate (PubChem CID 58116709) has the molecular formula C33H29ClN8O5 and a molecular weight of 653.10 g/mol. Its IUPAC name is methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate
• PubChem CID: 58116709
• Molecular Formula: C33H29ClN8O5
• Molecular Weight: 653.10 g/mol
• Exact Mass: 652.19
• IUPAC Name: methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(NC(C)=O)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C33H29ClN8O5/c1-20(43)36-26-11-5-21(6-12-26)15-28(37-31(44)14-9-24-17-25(34)10-13-30(24)42-19-35-40-41-42)29-18-27(33(46)39-38-29)23-7-3-22(4-8-23)16-32(45)47-2/h3-14,17-19,28H,15-16H2,1-2H3,(H,36,43)(H,37,44)(H,39,46)/b14-9+/t28-/m0/s1
• InChIKey: JQDBYCRCNVRKCO-CWBDRXANSA-N
• XLogP: 3.85
• TPSA: 173.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.10
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate (CID 58116709) is methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(NC(C)=O)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

The InChIKey is JQDBYCRCNVRKCO-CWBDRXANSA-N. The full InChI is InChI=1S/C33H29ClN8O5/c1-20(43)36-26-11-5-21(6-12-26)15-28(37-31(44)14-9-24-17-25(34)10-13-30(24)42-19-35-40-41-42)29-18-27(33(46)39-38-29)23-7-3-22(4-8-23)16-32(45)47-2/h3-14,17-19,28H,15-16H2,1-2H3,(H,36,43)(H,37,44)(H,39,46)/b14-9+/t28-/m0/s1.

What are the key properties of methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate has a molecular weight of 653.10 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate is sourced from PubChem (CID 58116709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).