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

C116H196N2O15 — CID 118632654

IUPAC2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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(CC(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCC(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C116H196N2O15/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-92(10)82-103(115(129)132-81-80-131-99-78-76-95(77-79-99)105(120)86-104(119)94-74-72-91(9)73-75-94)108(113(126)127)98(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)85-102-106(111(123)118(110(102)122)88-90(7)8)96(69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)84-101(109(121)117-87-89(5)6)107(112(124)125)97(83-100-93(11)114(128)133-116(100)130)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3/h72-79,89-90,92-93,96-98,100-103,106-108H,12-71,80-88H2,1-11H3,(H,117,121)(H,124,125)(H,126,127)
InChIKeyRVUUUARRRAWOTL-UHFFFAOYSA-N
MW1858.84 g/mol
LogP30.90
Rot. Bonds89

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

2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (PubChem CID 118632654) has the molecular formula C116H196N2O15 and a molecular weight of 1858.84 g/mol. Its IUPAC name is 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
PubChem CID118632654
Molecular FormulaC116H196N2O15
Molecular Weight1858.84 g/mol
Exact Mass1857.46
IUPAC Name2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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(CC(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCC(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C116H196N2O15/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-92(10)82-103(115(129)132-81-80-131-99-78-76-95(77-79-99)105(120)86-104(119)94-74-72-91(9)73-75-94)108(113(126)127)98(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)85-102-106(111(123)118(110(102)122)88-90(7)8)96(69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)84-101(109(121)117-87-89(5)6)107(112(124)125)97(83-100-93(11)114(128)133-116(100)130)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3/h72-79,89-90,92-93,96-98,100-103,106-108H,12-71,80-88H2,1-11H3,(H,117,121)(H,124,125)(H,126,127)
InChIKeyRVUUUARRRAWOTL-UHFFFAOYSA-N
XLogP30.90
TPSA254.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds89
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.84
LogP ≤ 530.90
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (CID 118632654) is 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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(CC(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCC(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C.
What is the InChIKey of 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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 RVUUUARRRAWOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H196N2O15/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-92(10)82-103(115(129)132-81-80-131-99-78-76-95(77-79-99)105(120)86-104(119)94-74-72-91(9)73-75-94)108(113(126)127)98(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)85-102-106(111(123)118(110(102)122)88-90(7)8)96(69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)84-101(109(121)117-87-89(5)6)107(112(124)125)97(83-100-93(11)114(128)133-116(100)130)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3/h72-79,89-90,92-93,96-98,100-103,106-108H,12-71,80-88H2,1-11H3,(H,117,121)(H,124,125)(H,126,127).
What are the key properties of 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid?
2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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 30.90, 89 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-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 118632654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).