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

C124H212N2O15 — CID 129061438

IUPAC2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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(CCCCCCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCCCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C124H212N2O15/c1-10-16-22-28-34-38-42-46-50-54-58-62-66-72-78-100(8)94-111(123(137)140-93-92-139-107-88-86-103(87-89-107)113(128)98-112(127)102-84-82-99(7)83-85-102)116(121(134)135)106(81-75-69-65-61-57-53-49-45-41-37-31-25-19-13-4)97-110-114(119(131)126(118(110)130)91-77-71-33-27-21-15-6)104(79-73-67-63-59-55-51-47-43-39-35-29-23-17-11-2)96-109(117(129)125-90-76-70-32-26-20-14-5)115(120(132)133)105(95-108-101(9)122(136)141-124(108)138)80-74-68-64-60-56-52-48-44-40-36-30-24-18-12-3/h82-89,100-101,104-106,108-111,114-116H,10-81,90-98H2,1-9H3,(H,125,129)(H,132,133)(H,134,135)
InChIKeyRXBYJBIRYZTBFC-UHFFFAOYSA-N
MW1971.06 g/mol
LogP34.31
Rot. Bonds99

About 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (PubChem CID 129061438) has the molecular formula C124H212N2O15 and a molecular weight of 1971.06 g/mol. Its IUPAC name is 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
PubChem CID129061438
Molecular FormulaC124H212N2O15
Molecular Weight1971.06 g/mol
Exact Mass1969.59
IUPAC Name2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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(CCCCCCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCCCCCC)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C124H212N2O15/c1-10-16-22-28-34-38-42-46-50-54-58-62-66-72-78-100(8)94-111(123(137)140-93-92-139-107-88-86-103(87-89-107)113(128)98-112(127)102-84-82-99(7)83-85-102)116(121(134)135)106(81-75-69-65-61-57-53-49-45-41-37-31-25-19-13-4)97-110-114(119(131)126(118(110)130)91-77-71-33-27-21-15-6)104(79-73-67-63-59-55-51-47-43-39-35-29-23-17-11-2)96-109(117(129)125-90-76-70-32-26-20-14-5)115(120(132)133)105(95-108-101(9)122(136)141-124(108)138)80-74-68-64-60-56-52-48-44-40-36-30-24-18-12-3/h82-89,100-101,104-106,108-111,114-116H,10-81,90-98H2,1-9H3,(H,125,129)(H,132,133)(H,134,135)
InChIKeyRXBYJBIRYZTBFC-UHFFFAOYSA-N
XLogP34.31
TPSA254.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds99
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001971.06
LogP ≤ 534.31
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-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (CID 129061438) is 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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(CCCCCCCC)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCCCCCC)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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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 RXBYJBIRYZTBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H212N2O15/c1-10-16-22-28-34-38-42-46-50-54-58-62-66-72-78-100(8)94-111(123(137)140-93-92-139-107-88-86-103(87-89-107)113(128)98-112(127)102-84-82-99(7)83-85-102)116(121(134)135)106(81-75-69-65-61-57-53-49-45-41-37-31-25-19-13-4)97-110-114(119(131)126(118(110)130)91-77-71-33-27-21-15-6)104(79-73-67-63-59-55-51-47-43-39-35-29-23-17-11-2)96-109(117(129)125-90-76-70-32-26-20-14-5)115(120(132)133)105(95-108-101(9)122(136)141-124(108)138)80-74-68-64-60-56-52-48-44-40-36-30-24-18-12-3/h82-89,100-101,104-106,108-111,114-116H,10-81,90-98H2,1-9H3,(H,125,129)(H,132,133)(H,134,135).
What are the key properties of 2-[1-[4-[20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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 1971.06 g/mol, XLogP of 34.31, 99 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-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-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 129061438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).