[4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

C40H61F3N4O7 — CID 159928741

IUPAC[4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(NC(=O)C(CCCN2CCOCC2)CC(=O)C(NC(CCCCCN2C(=O)CC(C(C)C)C2=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C40H61F3N4O7/c1-26(2)32-24-35(49)47(38(32)51)18-9-7-8-12-34(40(41,42)43)45-36(27(3)4)33(48)23-30(11-10-17-46-19-21-53-22-20-46)37(50)44-31-15-13-29(14-16-31)25-54-39(52)28(5)6/h13-16,26-28,30,32,34,36,45H,7-12,17-25H2,1-6H3,(H,44,50)
InChIKeyLQCCNNXEEMPHKD-UHFFFAOYSA-N
MW766.94 g/mol
LogP6.15
Rot. Bonds22

About [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 159928741) has the molecular formula C40H61F3N4O7 and a molecular weight of 766.94 g/mol. Its IUPAC name is [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID159928741
Molecular FormulaC40H61F3N4O7
Molecular Weight766.94 g/mol
Exact Mass766.45
IUPAC Name[4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(NC(=O)C(CCCN2CCOCC2)CC(=O)C(NC(CCCCCN2C(=O)CC(C(C)C)C2=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C40H61F3N4O7/c1-26(2)32-24-35(49)47(38(32)51)18-9-7-8-12-34(40(41,42)43)45-36(27(3)4)33(48)23-30(11-10-17-46-19-21-53-22-20-46)37(50)44-31-15-13-29(14-16-31)25-54-39(52)28(5)6/h13-16,26-28,30,32,34,36,45H,7-12,17-25H2,1-6H3,(H,44,50)
InChIKeyLQCCNNXEEMPHKD-UHFFFAOYSA-N
XLogP6.15
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 159928741) is [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)C(CCCN2CCOCC2)CC(=O)C(NC(CCCCCN2C(=O)CC(C(C)C)C2=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is LQCCNNXEEMPHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61F3N4O7/c1-26(2)32-24-35(49)47(38(32)51)18-9-7-8-12-34(40(41,42)43)45-36(27(3)4)33(48)23-30(11-10-17-46-19-21-53-22-20-46)37(50)44-31-15-13-29(14-16-31)25-54-39(52)28(5)6/h13-16,26-28,30,32,34,36,45H,7-12,17-25H2,1-6H3,(H,44,50).
What are the key properties of [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?
[4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 766.94 g/mol, XLogP of 6.15, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[[7-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-2-(3-morpholin-4-ylpropyl)-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 159928741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).