2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid

C116H196N2O15 — CID 118632655

IUPAC2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)CC(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)N(CCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C116H196N2O15/c1-10-16-22-26-30-34-38-42-46-50-54-58-62-66-70-92(8)86-103(115(129)132-85-84-131-99-80-78-95(79-81-99)105(120)90-104(119)94-76-74-91(7)75-77-94)108(113(126)127)98(73-69-65-61-57-53-49-45-41-37-33-29-25-19-13-4)89-102-106(111(123)118(110(102)122)83-21-15-6)96(71-67-63-59-55-51-47-43-39-35-31-27-23-17-11-2)88-101(109(121)117-82-20-14-5)107(112(124)125)97(87-100-93(9)114(128)133-116(100)130)72-68-64-60-56-52-48-44-40-36-32-28-24-18-12-3/h74-81,92-93,96-98,100-103,106-108H,10-73,82-90H2,1-9H3,(H,117,121)(H,124,125)(H,126,127)
InChIKeySTYVQNKMQZDHIC-UHFFFAOYSA-N
MW1858.84 g/mol
LogP31.19
Rot. Bonds91

About 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid

2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (PubChem CID 118632655) has the molecular formula C116H196N2O15 and a molecular weight of 1858.84 g/mol. Its IUPAC name is 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid.

Molecular Properties

Compound Name2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
PubChem CID118632655
Molecular FormulaC116H196N2O15
Molecular Weight1858.84 g/mol
Exact Mass1857.46
IUPAC Name2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)CC(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)N(CCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C116H196N2O15/c1-10-16-22-26-30-34-38-42-46-50-54-58-62-66-70-92(8)86-103(115(129)132-85-84-131-99-80-78-95(79-81-99)105(120)90-104(119)94-76-74-91(7)75-77-94)108(113(126)127)98(73-69-65-61-57-53-49-45-41-37-33-29-25-19-13-4)89-102-106(111(123)118(110(102)122)83-21-15-6)96(71-67-63-59-55-51-47-43-39-35-31-27-23-17-11-2)88-101(109(121)117-82-20-14-5)107(112(124)125)97(87-100-93(9)114(128)133-116(100)130)72-68-64-60-56-52-48-44-40-36-32-28-24-18-12-3/h74-81,92-93,96-98,100-103,106-108H,10-73,82-90H2,1-9H3,(H,117,121)(H,124,125)(H,126,127)
InChIKeySTYVQNKMQZDHIC-UHFFFAOYSA-N
XLogP31.19
TPSA254.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds91
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.84
LogP ≤ 531.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid?
The IUPAC name of 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (CID 118632655) is 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid.
What is the SMILES notation for 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid?
The canonical SMILES for 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid is CCCCCCCCCCCCCCCCC(C)CC(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)N(CCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C.
What is the InChIKey of 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid?
The InChIKey is STYVQNKMQZDHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H196N2O15/c1-10-16-22-26-30-34-38-42-46-50-54-58-62-66-70-92(8)86-103(115(129)132-85-84-131-99-80-78-95(79-81-99)105(120)90-104(119)94-76-74-91(7)75-77-94)108(113(126)127)98(73-69-65-61-57-53-49-45-41-37-33-29-25-19-13-4)89-102-106(111(123)118(110(102)122)83-21-15-6)96(71-67-63-59-55-51-47-43-39-35-31-27-23-17-11-2)88-101(109(121)117-82-20-14-5)107(112(124)125)97(87-100-93(9)114(128)133-116(100)130)72-68-64-60-56-52-48-44-40-36-32-28-24-18-12-3/h74-81,92-93,96-98,100-103,106-108H,10-73,82-90H2,1-9H3,(H,117,121)(H,124,125)(H,126,127).
What are the key properties of 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid?
2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid has a molecular weight of 1858.84 g/mol, XLogP of 31.19, 91 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid is sourced from PubChem (CID 118632655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).