2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid

C21H26F3N7O8S — CID 158521003

About 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid

2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 158521003) has the molecular formula C21H26F3N7O8S and a molecular weight of 593.54 g/mol. Its IUPAC name is 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158521003
• Molecular Formula: C21H26F3N7O8S
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCCC(C=O)NC(=O)Cn1c(=O)[nH]cc(NS(=O)(=O)Cc2ccccc2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N7O6S.C2HF3O2/c20-18(21)22-8-4-7-14(11-27)24-16(28)10-26-17(29)15(9-23-19(26)30)25-33(31,32)12-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-3,5-6,9,11,14,25H,4,7-8,10,12H2,(H,23,30)(H,24,28)(H4,20,21,22);(H,6,7)
• InChIKey: JBCMXMBSQUNAIM-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 248.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 158521003) is 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid is NC(N)=NCCCC(C=O)NC(=O)Cn1c(=O)[nH]cc(NS(=O)(=O)Cc2ccccc2)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is JBCMXMBSQUNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O6S.C2HF3O2/c20-18(21)22-8-4-7-14(11-27)24-16(28)10-26-17(29)15(9-23-19(26)30)25-33(31,32)12-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-3,5-6,9,11,14,25H,4,7-8,10,12H2,(H,23,30)(H,24,28)(H4,20,21,22);(H,6,7).

What are the key properties of 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid?

2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.54 g/mol, XLogP of -1.15, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(benzylsulfonylamino)-2,4-dioxo-1H-pyrimidin-3-yl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158521003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).