[3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate

C38H49F6N3O7 — CID 86613078

About [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate

[3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 86613078) has the molecular formula C38H49F6N3O7 and a molecular weight of 773.81 g/mol. Its IUPAC name is [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate
• PubChem CID: 86613078
• Molecular Formula: C38H49F6N3O7
• Molecular Weight: 773.81 g/mol
• Exact Mass: 773.35
• IUPAC Name: [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate
• SMILES: CC(CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H49F6N3O7/c1-25(22-46-35(52)54-36(2,3)4)15-10-7-5-6-8-13-20-31(49)47-30(21-26-16-11-9-12-17-26)33(50)45-23-27(48)24-53-34(51)32-28(37(39,40)41)18-14-19-29(32)38(42,43)44/h9,11-12,14,16-19,25,30H,5-8,10,13,15,20-24H2,1-4H3,(H,45,50)(H,46,52)(H,47,49)
• InChIKey: OPFJUXDKMZEGCQ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.81
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?

The IUPAC name of [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate (CID 86613078) is [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate.

What is the SMILES notation for [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?

The canonical SMILES for [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate is CC(CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)CNC(=O)OC(C)(C)C.

What is the InChIKey of [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?

The InChIKey is OPFJUXDKMZEGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F6N3O7/c1-25(22-46-35(52)54-36(2,3)4)15-10-7-5-6-8-13-20-31(49)47-30(21-26-16-11-9-12-17-26)33(50)45-23-27(48)24-53-34(51)32-28(37(39,40)41)18-14-19-29(32)38(42,43)44/h9,11-12,14,16-19,25,30H,5-8,10,13,15,20-24H2,1-4H3,(H,45,50)(H,46,52)(H,47,49).

What are the key properties of [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?

[3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 773.81 g/mol, XLogP of 7.58, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 86613078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).