2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate

C30H30ClN6O7P — CID 90738580

About 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate

2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate (PubChem CID 90738580) has the molecular formula C30H30ClN6O7P and a molecular weight of 653.03 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate
• PubChem CID: 90738580
• Molecular Formula: C30H30ClN6O7P
• Molecular Weight: 653.03 g/mol
• Exact Mass: 652.16
• IUPAC Name: 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate
• SMILES: COP(=O)(CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1)OC
• InChI: InChI=1S/C30H30ClN6O7P/c1-42-45(41,43-2)17-16-44-30(40)22-8-12-25(13-9-22)33-29(39)26(18-21-6-4-3-5-7-21)34-28(38)15-10-23-19-24(31)11-14-27(23)37-20-32-35-36-37/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,39)(H,34,38)/t26-/m0/s1
• InChIKey: RLUQONXRLARYKA-SANMLTNESA-N
• XLogP: 4.34
• TPSA: 163.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.03
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate?

The IUPAC name of 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate (CID 90738580) is 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate.

What is the SMILES notation for 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate?

The canonical SMILES for 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate is COP(=O)(CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1)OC.

What is the InChIKey of 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate?

The InChIKey is RLUQONXRLARYKA-SANMLTNESA-N. The full InChI is InChI=1S/C30H30ClN6O7P/c1-42-45(41,43-2)17-16-44-30(40)22-8-12-25(13-9-22)33-29(39)26(18-21-6-4-3-5-7-21)34-28(38)15-10-23-19-24(31)11-14-27(23)37-20-32-35-36-37/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,39)(H,34,38)/t26-/m0/s1.

What are the key properties of 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate?

2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 653.03 g/mol, XLogP of 4.34, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dimethoxyphosphorylethyl 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 90738580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).