methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate

C29H23Cl2N7O3 — CID 66938624

About methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate

methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate (PubChem CID 66938624) has the molecular formula C29H23Cl2N7O3 and a molecular weight of 588.46 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate
• PubChem CID: 66938624
• Molecular Formula: C29H23Cl2N7O3
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.12
• IUPAC Name: methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C29H23Cl2N7O3/c1-41-29(40)20-9-7-19(8-10-20)26-27(31)35-28(34-26)23(15-18-5-3-2-4-6-18)33-25(39)14-11-21-16-22(30)12-13-24(21)38-17-32-36-37-38/h2-14,16-17,23H,15H2,1H3,(H,33,39)(H,34,35)/t23-/m0/s1
• InChIKey: PDKRTLOYERVGRU-QHCPKHFHSA-N
• XLogP: 5.26
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate?

The IUPAC name of methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate (CID 66938624) is methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate.

What is the SMILES notation for methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate?

The canonical SMILES for methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate is COC(=O)c1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate?

The InChIKey is PDKRTLOYERVGRU-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H23Cl2N7O3/c1-41-29(40)20-9-7-19(8-10-20)26-27(31)35-28(34-26)23(15-18-5-3-2-4-6-18)33-25(39)14-11-21-16-22(30)12-13-24(21)38-17-32-36-37-38/h2-14,16-17,23H,15H2,1H3,(H,33,39)(H,34,35)/t23-/m0/s1.

What are the key properties of methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate?

methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate has a molecular weight of 588.46 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate is sourced from PubChem (CID 66938624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).