(Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate

C24H45FN3O9PS — CID 144853907

About (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate

(Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate (PubChem CID 144853907) has the molecular formula C24H45FN3O9PS and a molecular weight of 601.68 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate
• PubChem CID: 144853907
• Molecular Formula: C24H45FN3O9PS
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.26
• IUPAC Name: (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate
• SMILES: C/C(=C/N(C)C)C(=O)NC=O.COC(CF)COP(=O)(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C
• InChI: InChI=1S/C17H33FNO7PS.C7H12N2O2/c1-12(2)26-15(20)13(3)19-27(22,25-11-14(10-18)23-7)24-8-9-28-16(21)17(4,5)6;1-6(4-9(2)3)7(11)8-5-10/h12-14H,8-11H2,1-7H3,(H,19,22);4-5H,1-3H3,(H,8,10,11)/b;6-4-
• InChIKey: LZGYBVSORKNYEZ-QQLTZMNSSA-N
• XLogP: 3.07
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate?

The IUPAC name of (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate (CID 144853907) is (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate?

The canonical SMILES for (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate is C/C(=C/N(C)C)C(=O)NC=O.COC(CF)COP(=O)(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C.

What is the InChIKey of (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate?

The InChIKey is LZGYBVSORKNYEZ-QQLTZMNSSA-N. The full InChI is InChI=1S/C17H33FNO7PS.C7H12N2O2/c1-12(2)26-15(20)13(3)19-27(22,25-11-14(10-18)23-7)24-8-9-28-16(21)17(4,5)6;1-6(4-9(2)3)7(11)8-5-10/h12-14H,8-11H2,1-7H3,(H,19,22);4-5H,1-3H3,(H,8,10,11)/b;6-4-.

What are the key properties of (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate?

(Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate has a molecular weight of 601.68 g/mol, XLogP of 3.07, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(dimethylamino)-N-formyl-2-methylprop-2-enamide;propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(3-fluoro-2-methoxypropoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 144853907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).