4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C36H39F3N4O9 — CID 70085010

About 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70085010) has the molecular formula C36H39F3N4O9 and a molecular weight of 728.72 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70085010
• Molecular Formula: C36H39F3N4O9
• Molecular Weight: 728.72 g/mol
• Exact Mass: 728.27
• IUPAC Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1(NC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H38N4O7.C2HF3O2/c1-35-29(39)28(18-21-10-12-24(45-2)13-11-21)36-33(44)34(15-6-3-7-16-34)37-27(32(42)43)14-17-38-30(40)25-19-22-8-4-5-9-23(22)20-26(25)31(38)41;3-2(4,5)1(6)7/h4-5,8-13,19-20,27-28,37H,3,6-7,14-18H2,1-2H3,(H,35,39)(H,36,44)(H,42,43);(H,6,7)
• InChIKey: MNVAQLJBNXMNRR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 191.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.72
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 70085010) is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1(NC(CCN2C(=O)c3cc4ccccc4cc3C2=O)C(=O)O)CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MNVAQLJBNXMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O7.C2HF3O2/c1-35-29(39)28(18-21-10-12-24(45-2)13-11-21)36-33(44)34(15-6-3-7-16-34)37-27(32(42)43)14-17-38-30(40)25-19-22-8-4-5-9-23(22)20-26(25)31(38)41;3-2(4,5)1(6)7/h4-5,8-13,19-20,27-28,37H,3,6-7,14-18H2,1-2H3,(H,35,39)(H,36,44)(H,42,43);(H,6,7).

What are the key properties of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 728.72 g/mol, XLogP of 3.69, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70085010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).