methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate

C17H24F7N5O6 — CID 145069227

About methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate

methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate (PubChem CID 145069227) has the molecular formula C17H24F7N5O6 and a molecular weight of 527.39 g/mol. Its IUPAC name is methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate
• PubChem CID: 145069227
• Molecular Formula: C17H24F7N5O6
• Molecular Weight: 527.39 g/mol
• Exact Mass: 527.16
• IUPAC Name: methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate
• SMILES: COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)CNCN)C(C(F)(F)F)C(F)(F)F)C(=O)CF
• InChI: InChI=1S/C17H24F7N5O6/c1-7(14(33)28-8(9(30)4-18)3-11(32)35-2)27-15(34)12(29-10(31)5-26-6-25)13(16(19,20)21)17(22,23)24/h7-8,12-13,26H,3-6,25H2,1-2H3,(H,27,34)(H,28,33)(H,29,31)
• InChIKey: RVOMKVBKUHDXFK-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 168.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate?

The IUPAC name of methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate (CID 145069227) is methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate.

What is the SMILES notation for methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate?

The canonical SMILES for methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate is COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)CNCN)C(C(F)(F)F)C(F)(F)F)C(=O)CF.

What is the InChIKey of methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate?

The InChIKey is RVOMKVBKUHDXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F7N5O6/c1-7(14(33)28-8(9(30)4-18)3-11(32)35-2)27-15(34)12(29-10(31)5-26-6-25)13(16(19,20)21)17(22,23)24/h7-8,12-13,26H,3-6,25H2,1-2H3,(H,27,34)(H,28,33)(H,29,31).

What are the key properties of methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate?

methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate has a molecular weight of 527.39 g/mol, XLogP of -1.19, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 145069227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).