N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C40H51N6O7P — CID 70304764

About N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 70304764) has the molecular formula C40H51N6O7P and a molecular weight of 758.86 g/mol. Its IUPAC name is N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
• PubChem CID: 70304764
• Molecular Formula: C40H51N6O7P
• Molecular Weight: 758.86 g/mol
• Exact Mass: 758.36
• IUPAC Name: N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
• SMILES: COc1ccc(C(NCCC(COP(=O)(OCCC#N)N(C(C)C)C(C)C)NC(=O)Cn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C40H51N6O7P/c1-29(2)46(30(3)4)54(50,52-25-13-23-41)53-28-35(43-37(47)27-45-26-31(5)38(48)44-39(45)49)22-24-42-40(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-18-20-36(51-6)21-19-34/h7-12,14-21,26,29-30,35,42H,13,22,24-25,27-28H2,1-6H3,(H,43,47)(H,44,48,49)
• InChIKey: STVMZDHAKGFQMC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 167.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.86
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The IUPAC name of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 70304764) is N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

What is the SMILES notation for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The canonical SMILES for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is COc1ccc(C(NCCC(COP(=O)(OCCC#N)N(C(C)C)C(C)C)NC(=O)Cn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

The InChIKey is STVMZDHAKGFQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N6O7P/c1-29(2)46(30(3)4)54(50,52-25-13-23-41)53-28-35(43-37(47)27-45-26-31(5)38(48)44-39(45)49)22-24-42-40(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-18-20-36(51-6)21-19-34/h7-12,14-21,26,29-30,35,42H,13,22,24-25,27-28H2,1-6H3,(H,43,47)(H,44,48,49).

What are the key properties of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?

N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 758.86 g/mol, XLogP of 5.48, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxy-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 70304764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).