[[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C41H63F2N4O11P — CID 90966574

About [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 90966574) has the molecular formula C41H63F2N4O11P and a molecular weight of 856.94 g/mol. Its IUPAC name is [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 90966574
• Molecular Formula: C41H63F2N4O11P
• Molecular Weight: 856.94 g/mol
• Exact Mass: 856.42
• IUPAC Name: [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCCCC(NC(=O)C=C(C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1CCC(C)C1(C=O)CNC(C)CCC(N)=O
• InChI: InChI=1S/C41H63F2N4O11P/c1-11-12-13-32(35(51)47-21-20-28(3)40(47,24-48)23-45-29(4)14-19-33(44)49)46-34(50)22-27(2)30-15-17-31(18-16-30)41(42,43)59(54,57-25-55-36(52)38(5,6)7)58-26-56-37(53)39(8,9)10/h15-18,22,24,28-29,32,45H,11-14,19-21,23,25-26H2,1-10H3,(H2,44,49)(H,46,50)
• InChIKey: IONIYQLXCYMPTI-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 209.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.94
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 90966574) is [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCCCC(NC(=O)C=C(C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1CCC(C)C1(C=O)CNC(C)CCC(N)=O.

What is the InChIKey of [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is IONIYQLXCYMPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63F2N4O11P/c1-11-12-13-32(35(51)47-21-20-28(3)40(47,24-48)23-45-29(4)14-19-33(44)49)46-34(50)22-27(2)30-15-17-31(18-16-30)41(42,43)59(54,57-25-55-36(52)38(5,6)7)58-26-56-37(53)39(8,9)10/h15-18,22,24,28-29,32,45H,11-14,19-21,23,25-26H2,1-10H3,(H2,44,49)(H,46,50).

What are the key properties of [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 856.94 g/mol, XLogP of 6.18, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[4-[4-[[1-[2-[[(5-amino-5-oxopentan-2-yl)amino]methyl]-2-formyl-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90966574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).