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

C34H32ClN7O4 — CID 58116656

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

ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate (PubChem CID 58116656) has the molecular formula C34H32ClN7O4 and a molecular weight of 638.13 g/mol. Its IUPAC name is ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate
• PubChem CID: 58116656
• Molecular Formula: C34H32ClN7O4
• Molecular Weight: 638.13 g/mol
• Exact Mass: 637.22
• IUPAC Name: ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2OCC)cc1
• InChI: InChI=1S/C34H32ClN7O4/c1-3-45-33(44)19-24-10-12-25(13-11-24)28-21-30(38-39-34(28)46-4-2)29(18-23-8-6-5-7-9-23)37-32(43)17-14-26-20-27(35)15-16-31(26)42-22-36-40-41-42/h5-17,20-22,29H,3-4,18-19H2,1-2H3,(H,37,43)/b17-14+/t29-/m0/s1
• InChIKey: MSAIDCPCOBNPFD-XUNRKZSFSA-N
• XLogP: 5.39
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.13
LogP ≤ 5	5.39
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 ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate (CID 58116656) is ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2OCC)cc1.

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

The InChIKey is MSAIDCPCOBNPFD-XUNRKZSFSA-N. The full InChI is InChI=1S/C34H32ClN7O4/c1-3-45-33(44)19-24-10-12-25(13-11-24)28-21-30(38-39-34(28)46-4-2)29(18-23-8-6-5-7-9-23)37-32(43)17-14-26-20-27(35)15-16-31(26)42-22-36-40-41-42/h5-17,20-22,29H,3-4,18-19H2,1-2H3,(H,37,43)/b17-14+/t29-/m0/s1.

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

ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate has a molecular weight of 638.13 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).