[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate

C54H62N3O12P — CID 164788390

About [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate

[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 164788390) has the molecular formula C54H62N3O12P and a molecular weight of 976.07 g/mol. Its IUPAC name is [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate
• PubChem CID: 164788390
• Molecular Formula: C54H62N3O12P
• Molecular Weight: 976.07 g/mol
• Exact Mass: 975.41
• IUPAC Name: [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate
• SMILES: COc1ccc(C(OCCOC2OC(COP(OCCC#N)N(C(C)C)C(C)C)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C54H62N3O12P/c1-37(2)57(38(3)4)70(65-33-17-32-55)66-36-47-49(68-51(59)40-18-11-8-12-19-40)50(69-52(60)41-20-13-9-14-21-41)48(56-39(5)58)53(67-47)63-34-35-64-54(42-22-15-10-16-23-42,43-24-28-45(61-6)29-25-43)44-26-30-46(62-7)31-27-44/h8-16,18-31,37-38,47-50,53H,17,33-36H2,1-7H3,(H,56,58)
• InChIKey: WUEYRHGHUFSQMQ-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 173.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.07
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate?

The IUPAC name of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate (CID 164788390) is [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate.

What is the SMILES notation for [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate?

The canonical SMILES for [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate is COc1ccc(C(OCCOC2OC(COP(OCCC#N)N(C(C)C)C(C)C)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate?

The InChIKey is WUEYRHGHUFSQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N3O12P/c1-37(2)57(38(3)4)70(65-33-17-32-55)66-36-47-49(68-51(59)40-18-11-8-12-19-40)50(69-52(60)41-20-13-9-14-21-41)48(56-39(5)58)53(67-47)63-34-35-64-54(42-22-15-10-16-23-42,43-24-28-45(61-6)29-25-43)44-26-30-46(62-7)31-27-44/h8-16,18-31,37-38,47-50,53H,17,33-36H2,1-7H3,(H,56,58).

What are the key properties of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate?

[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 976.07 g/mol, XLogP of 9.00, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 164788390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).