(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid

C58H89N3O12 — CID 158084987

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C31H46N2O7.C27H43NO5/c1-31(2,3)39-29(37)17-15-13-11-9-7-5-4-6-8-10-12-14-16-26(34)32-25-20-18-24(19-21-25)30(38)40-33-27(35)22-23-28(33)36;1-27(2,3)33-25(30)17-15-13-11-9-7-5-4-6-8-10-12-14-16-24(29)28-23-20-18-22(19-21-23)26(31)32/h18-21H,4-17,22-23H2,1-3H3,(H,32,34);18-21H,4-17H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyFNKFFPJFPLFGQI-UHFFFAOYSA-N
MW1020.36 g/mol
LogP13.78
Rot. Bonds35

About (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid

(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid (PubChem CID 158084987) has the molecular formula C58H89N3O12 and a molecular weight of 1020.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
PubChem CID158084987
Molecular FormulaC58H89N3O12
Molecular Weight1020.36 g/mol
Exact Mass1019.64
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C31H46N2O7.C27H43NO5/c1-31(2,3)39-29(37)17-15-13-11-9-7-5-4-6-8-10-12-14-16-26(34)32-25-20-18-24(19-21-25)30(38)40-33-27(35)22-23-28(33)36;1-27(2,3)33-25(30)17-15-13-11-9-7-5-4-6-8-10-12-14-16-24(29)28-23-20-18-22(19-21-23)26(31)32/h18-21H,4-17,22-23H2,1-3H3,(H,32,34);18-21H,4-17H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyFNKFFPJFPLFGQI-UHFFFAOYSA-N
XLogP13.78
TPSA211.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.36
LogP ≤ 513.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid with MolForge

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Related Compounds

3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate
CID 87456166
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid
CID 87617734
tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
CID 87125734
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate
CID 58024758
4-(6-fluorohexanoylamino)benzoic acid
CID 101304564
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid (CID 158084987) is (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid?
The InChIKey is FNKFFPJFPLFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O7.C27H43NO5/c1-31(2,3)39-29(37)17-15-13-11-9-7-5-4-6-8-10-12-14-16-26(34)32-25-20-18-24(19-21-25)30(38)40-33-27(35)22-23-28(33)36;1-27(2,3)33-25(30)17-15-13-11-9-7-5-4-6-8-10-12-14-16-24(29)28-23-20-18-22(19-21-23)26(31)32/h18-21H,4-17,22-23H2,1-3H3,(H,32,34);18-21H,4-17H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid?
(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid has a molecular weight of 1020.36 g/mol, XLogP of 13.78, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid is sourced from PubChem (CID 158084987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).