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

C132H228N2O15 — CID 129061439

IUPAC2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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(CCCCCCCCCCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCCCCCCCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C132H228N2O15/c1-10-16-22-28-34-40-46-50-54-58-62-68-74-80-86-108(8)102-119(131(145)148-101-100-147-115-96-94-111(95-97-115)121(136)106-120(135)110-92-90-107(7)91-93-110)124(129(142)143)114(89-83-77-71-65-61-57-53-49-43-37-31-25-19-13-4)105-118-122(127(139)134(126(118)138)99-85-79-73-67-45-39-33-27-21-15-6)112(87-81-75-69-63-59-55-51-47-41-35-29-23-17-11-2)104-117(125(137)133-98-84-78-72-66-44-38-32-26-20-14-5)123(128(140)141)113(103-116-109(9)130(144)149-132(116)146)88-82-76-70-64-60-56-52-48-42-36-30-24-18-12-3/h90-97,108-109,112-114,116-119,122-124H,10-89,98-106H2,1-9H3,(H,133,137)(H,140,141)(H,142,143)
InChIKeyVTUFUPSSBPWXIC-UHFFFAOYSA-N
MW2083.27 g/mol
LogP37.43
Rot. Bonds107

About 2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (PubChem CID 129061439) has the molecular formula C132H228N2O15 and a molecular weight of 2083.27 g/mol. Its IUPAC name is 2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
PubChem CID129061439
Molecular FormulaC132H228N2O15
Molecular Weight2083.27 g/mol
Exact Mass2081.71
IUPAC Name2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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(CCCCCCCCCCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCCCCCCCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C132H228N2O15/c1-10-16-22-28-34-40-46-50-54-58-62-68-74-80-86-108(8)102-119(131(145)148-101-100-147-115-96-94-111(95-97-115)121(136)106-120(135)110-92-90-107(7)91-93-110)124(129(142)143)114(89-83-77-71-65-61-57-53-49-43-37-31-25-19-13-4)105-118-122(127(139)134(126(118)138)99-85-79-73-67-45-39-33-27-21-15-6)112(87-81-75-69-63-59-55-51-47-41-35-29-23-17-11-2)104-117(125(137)133-98-84-78-72-66-44-38-32-26-20-14-5)123(128(140)141)113(103-116-109(9)130(144)149-132(116)146)88-82-76-70-64-60-56-52-48-42-36-30-24-18-12-3/h90-97,108-109,112-114,116-119,122-124H,10-89,98-106H2,1-9H3,(H,133,137)(H,140,141)(H,142,143)
InChIKeyVTUFUPSSBPWXIC-UHFFFAOYSA-N
XLogP37.43
TPSA254.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds107
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002083.27
LogP ≤ 537.43
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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (CID 129061439) is 2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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(CCCCCCCCCCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCCCCCCCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C.
What is the InChIKey of 2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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 VTUFUPSSBPWXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H228N2O15/c1-10-16-22-28-34-40-46-50-54-58-62-68-74-80-86-108(8)102-119(131(145)148-101-100-147-115-96-94-111(95-97-115)121(136)106-120(135)110-92-90-107(7)91-93-110)124(129(142)143)114(89-83-77-71-65-61-57-53-49-43-37-31-25-19-13-4)105-118-122(127(139)134(126(118)138)99-85-79-73-67-45-39-33-27-21-15-6)112(87-81-75-69-63-59-55-51-47-41-35-29-23-17-11-2)104-117(125(137)133-98-84-78-72-66-44-38-32-26-20-14-5)123(128(140)141)113(103-116-109(9)130(144)149-132(116)146)88-82-76-70-64-60-56-52-48-42-36-30-24-18-12-3/h90-97,108-109,112-114,116-119,122-124H,10-89,98-106H2,1-9H3,(H,133,137)(H,140,141)(H,142,143).
What are the key properties of 2-[1-[4-[20-carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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 2083.27 g/mol, XLogP of 37.43, 107 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-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-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 129061439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).