(1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate

C44H57N4O9P — CID 178189346

About (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate

(1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate (PubChem CID 178189346) has the molecular formula C44H57N4O9P and a molecular weight of 816.93 g/mol. Its IUPAC name is (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate.

Molecular Properties

• Compound Name: (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate
• PubChem CID: 178189346
• Molecular Formula: C44H57N4O9P
• Molecular Weight: 816.93 g/mol
• Exact Mass: 816.39
• IUPAC Name: (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)NC3=O)C[C@@H]2OP(CC(=O)OC(C)(C)CC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H57N4O9P/c1-29(2)48(30(3)4)58(28-40(49)56-43(6,7)23-24-45)57-37-25-39(47-26-31(5)41(50)46-42(47)51)55-38(37)27-54-44(32-13-11-10-12-14-32,33-15-19-35(52-8)20-16-33)34-17-21-36(53-9)22-18-34/h10-22,29-31,37-39H,23,25-28H2,1-9H3,(H,46,50,51)/t31?,37-,38+,39+,58?/m0/s1
• InChIKey: WEFGMDDMQNUMLJ-MOISPCHASA-N
• XLogP: 7.37
• TPSA: 148.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.93
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

The IUPAC name of (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate (CID 178189346) is (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate.

What is the SMILES notation for (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

The canonical SMILES for (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate is COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)NC3=O)C[C@@H]2OP(CC(=O)OC(C)(C)CC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

The InChIKey is WEFGMDDMQNUMLJ-MOISPCHASA-N. The full InChI is InChI=1S/C44H57N4O9P/c1-29(2)48(30(3)4)58(28-40(49)56-43(6,7)23-24-45)57-37-25-39(47-26-31(5)41(50)46-42(47)51)55-38(37)27-54-44(32-13-11-10-12-14-32,33-15-19-35(52-8)20-16-33)34-17-21-36(53-9)22-18-34/h10-22,29-31,37-39H,23,25-28H2,1-9H3,(H,46,50,51)/t31?,37-,38+,39+,58?/m0/s1.

What are the key properties of (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

(1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate has a molecular weight of 816.93 g/mol, XLogP of 7.37, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate is sourced from PubChem (CID 178189346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).