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

C33H28Cl2N8O4 — CID 58116724

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

methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate (PubChem CID 58116724) has the molecular formula C33H28Cl2N8O4 and a molecular weight of 671.55 g/mol. Its IUPAC name is methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate
• PubChem CID: 58116724
• Molecular Formula: C33H28Cl2N8O4
• Molecular Weight: 671.55 g/mol
• Exact Mass: 670.16
• IUPAC Name: methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(NC(C)=O)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C33H28Cl2N8O4/c1-20(44)37-26-11-5-21(6-12-26)15-28(38-31(45)14-9-24-17-25(34)10-13-30(24)43-19-36-41-42-43)29-18-27(33(35)40-39-29)23-7-3-22(4-8-23)16-32(46)47-2/h3-14,17-19,28H,15-16H2,1-2H3,(H,37,44)(H,38,45)/b14-9+/t28-/m0/s1
• InChIKey: MBOLQENPNLREJM-CWBDRXANSA-N
• XLogP: 5.21
• TPSA: 153.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate (CID 58116724) is methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(NC(C)=O)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

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

The InChIKey is MBOLQENPNLREJM-CWBDRXANSA-N. The full InChI is InChI=1S/C33H28Cl2N8O4/c1-20(44)37-26-11-5-21(6-12-26)15-28(38-31(45)14-9-24-17-25(34)10-13-30(24)43-19-36-41-42-43)29-18-27(33(35)40-39-29)23-7-3-22(4-8-23)16-32(46)47-2/h3-14,17-19,28H,15-16H2,1-2H3,(H,37,44)(H,38,45)/b14-9+/t28-/m0/s1.

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

methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate has a molecular weight of 671.55 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[6-[(1S)-2-(4-acetamidophenyl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-3-chloropyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).