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

C118H202N4O15 — CID 118632656

IUPAC2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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(CCCN(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCN(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C118H202N4O15/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-70-94(6)88-105(117(133)136-87-86-135-101-80-78-97(79-81-101)107(124)92-106(123)96-76-74-93(5)75-77-96)110(115(130)131)100(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)91-104-108(113(127)122(112(104)126)85-69-84-121(10)11)98(71-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)90-103(111(125)119-82-68-83-120(8)9)109(114(128)129)99(89-102-95(7)116(132)137-118(102)134)72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3/h74-81,94-95,98-100,102-105,108-110H,12-73,82-92H2,1-11H3,(H,119,125)(H,128,129)(H,130,131)
InChIKeyIXFUMVSJWKCXRT-UHFFFAOYSA-N
MW1916.93 g/mol
LogP29.49
Rot. Bonds93

About 2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (PubChem CID 118632656) has the molecular formula C118H202N4O15 and a molecular weight of 1916.93 g/mol. Its IUPAC name is 2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
PubChem CID118632656
Molecular FormulaC118H202N4O15
Molecular Weight1916.93 g/mol
Exact Mass1915.52
IUPAC Name2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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(CCCN(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCN(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C118H202N4O15/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-70-94(6)88-105(117(133)136-87-86-135-101-80-78-97(79-81-101)107(124)92-106(123)96-76-74-93(5)75-77-96)110(115(130)131)100(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)91-104-108(113(127)122(112(104)126)85-69-84-121(10)11)98(71-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)90-103(111(125)119-82-68-83-120(8)9)109(114(128)129)99(89-102-95(7)116(132)137-118(102)134)72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3/h74-81,94-95,98-100,102-105,108-110H,12-73,82-92H2,1-11H3,(H,119,125)(H,128,129)(H,130,131)
InChIKeyIXFUMVSJWKCXRT-UHFFFAOYSA-N
XLogP29.49
TPSA260.60 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds93
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.93
LogP ≤ 529.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid (CID 118632656) is 2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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(CCCN(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCCCN(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C.
What is the InChIKey of 2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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 IXFUMVSJWKCXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H202N4O15/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-70-94(6)88-105(117(133)136-87-86-135-101-80-78-97(79-81-101)107(124)92-106(123)96-76-74-93(5)75-77-96)110(115(130)131)100(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)91-104-108(113(127)122(112(104)126)85-69-84-121(10)11)98(71-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)90-103(111(125)119-82-68-83-120(8)9)109(114(128)129)99(89-102-95(7)116(132)137-118(102)134)72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3/h74-81,94-95,98-100,102-105,108-110H,12-73,82-92H2,1-11H3,(H,119,125)(H,128,129)(H,130,131).
What are the key properties of 2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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 1916.93 g/mol, XLogP of 29.49, 93 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[20-carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-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 118632656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).