[3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate

C33H27Cl2N7O4 — CID 58116746

About [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate

[3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate (PubChem CID 58116746) has the molecular formula C33H27Cl2N7O4 and a molecular weight of 656.53 g/mol. Its IUPAC name is [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate.

Molecular Properties

• Compound Name: [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate
• PubChem CID: 58116746
• Molecular Formula: C33H27Cl2N7O4
• Molecular Weight: 656.53 g/mol
• Exact Mass: 655.15
• IUPAC Name: [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate
• SMILES: CC(=O)OCC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C33H27Cl2N7O4/c1-21(43)46-19-27(44)15-23-7-9-24(10-8-23)28-18-30(38-39-33(28)35)29(16-22-5-3-2-4-6-22)37-32(45)14-11-25-17-26(34)12-13-31(25)42-20-36-40-41-42/h2-14,17-18,20,29H,15-16,19H2,1H3,(H,37,45)/b14-11+/t29-/m0/s1
• InChIKey: HFCZMEUQCATUBS-BBTLOVRBSA-N
• XLogP: 5.21
• TPSA: 141.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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 [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate?

The IUPAC name of [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate (CID 58116746) is [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate.

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

The canonical SMILES for [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate is CC(=O)OCC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

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

The InChIKey is HFCZMEUQCATUBS-BBTLOVRBSA-N. The full InChI is InChI=1S/C33H27Cl2N7O4/c1-21(43)46-19-27(44)15-23-7-9-24(10-8-23)28-18-30(38-39-33(28)35)29(16-22-5-3-2-4-6-22)37-32(45)14-11-25-17-26(34)12-13-31(25)42-20-36-40-41-42/h2-14,17-18,20,29H,15-16,19H2,1H3,(H,37,45)/b14-11+/t29-/m0/s1.

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

[3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate has a molecular weight of 656.53 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]-2-oxopropyl] acetate is sourced from PubChem (CID 58116746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).