[1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate

C32H31F3N4O8 — CID 169203309

About [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate

[1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate (PubChem CID 169203309) has the molecular formula C32H31F3N4O8 and a molecular weight of 656.61 g/mol. Its IUPAC name is [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate
• PubChem CID: 169203309
• Molecular Formula: C32H31F3N4O8
• Molecular Weight: 656.61 g/mol
• Exact Mass: 656.21
• IUPAC Name: [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate
• SMILES: CC(=O)Oc1cccn2ccc(C(=O)C(C)N(C)C(=O)CCC(=O)Oc3cccn4ccc(C(=O)C(C)N(C)C(=O)C(F)(F)F)c34)c12
• InChI: InChI=1S/C32H31F3N4O8/c1-18(29(43)21-12-16-38-14-6-8-23(27(21)38)46-20(3)40)36(4)25(41)10-11-26(42)47-24-9-7-15-39-17-13-22(28(24)39)30(44)19(2)37(5)31(45)32(33,34)35/h6-9,12-19H,10-11H2,1-5H3
• InChIKey: ACVVLKODDBGPMC-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 136.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?

The IUPAC name of [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate (CID 169203309) is [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate.

What is the SMILES notation for [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?

The canonical SMILES for [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate is CC(=O)Oc1cccn2ccc(C(=O)C(C)N(C)C(=O)CCC(=O)Oc3cccn4ccc(C(=O)C(C)N(C)C(=O)C(F)(F)F)c34)c12.

What is the InChIKey of [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?

The InChIKey is ACVVLKODDBGPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O8/c1-18(29(43)21-12-16-38-14-6-8-23(27(21)38)46-20(3)40)36(4)25(41)10-11-26(42)47-24-9-7-15-39-17-13-22(28(24)39)30(44)19(2)37(5)31(45)32(33,34)35/h6-9,12-19H,10-11H2,1-5H3.

What are the key properties of [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate?

[1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate has a molecular weight of 656.61 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoyl]indolizin-8-yl] 4-[[1-(8-acetyloxyindolizin-1-yl)-1-oxopropan-2-yl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 169203309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).