[2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid

C33H47N2O10P — CID 70053133

About [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid

[2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid (PubChem CID 70053133) has the molecular formula C33H47N2O10P and a molecular weight of 662.72 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid
• PubChem CID: 70053133
• Molecular Formula: C33H47N2O10P
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.30
• IUPAC Name: [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid
• SMILES: CCOC(=O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)N(COC(=O)C(C)(C)C)C(COC(=O)C(C)(C)C)P(=O)(O)O
• InChI: InChI=1S/C33H47N2O10P/c1-8-43-28(36)18-19-34-29(37)26(20-23-14-16-25(17-15-23)24-12-10-9-11-13-24)35(22-45-31(39)33(5,6)7)27(46(40,41)42)21-44-30(38)32(2,3)4/h9-17,26-27H,8,18-22H2,1-7H3,(H,34,37)(H2,40,41,42)
• InChIKey: ZJJMQPZUHHTCAY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 168.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid?

The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid (CID 70053133) is [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid.

What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid?

The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid is CCOC(=O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)N(COC(=O)C(C)(C)C)C(COC(=O)C(C)(C)C)P(=O)(O)O.

What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid?

The InChIKey is ZJJMQPZUHHTCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N2O10P/c1-8-43-28(36)18-19-34-29(37)26(20-23-14-16-25(17-15-23)24-12-10-9-11-13-24)35(22-45-31(39)33(5,6)7)27(46(40,41)42)21-44-30(38)32(2,3)4/h9-17,26-27H,8,18-22H2,1-7H3,(H,34,37)(H2,40,41,42).

What are the key properties of [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid?

[2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid has a molecular weight of 662.72 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 70053133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).