2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate

C96H176N4O10 — CID 118631077

IUPAC2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCN(CCCCC1NC(=O)C(CCCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1=O)CCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C96H176N4O10/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-48-52-56-60-64-68-78-94(104)110-88-84-100(83-87-109-93(103)77-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)80-72-70-74-90-96(106)97-89(95(105)98-90)73-69-71-79-99(81-85-107-91(101)75-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2)82-86-108-92(102)76-66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3/h33-37,41-43,89-90H,5-32,38-40,44-88H2,1-4H3,(H,97,106)(H,98,105)/b37-33-,41-34-,42-35-,43-36-
InChIKeyXGGBZIRWTKMMDB-QNSJKJKKSA-N
MW1546.48 g/mol
LogP25.80
Rot. Bonds86

About 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate

2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate (PubChem CID 118631077) has the molecular formula C96H176N4O10 and a molecular weight of 1546.48 g/mol. Its IUPAC name is 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate.

Molecular Properties

Compound Name2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate
PubChem CID118631077
Molecular FormulaC96H176N4O10
Molecular Weight1546.48 g/mol
Exact Mass1545.34
IUPAC Name2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCN(CCCCC1NC(=O)C(CCCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1=O)CCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C96H176N4O10/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-48-52-56-60-64-68-78-94(104)110-88-84-100(83-87-109-93(103)77-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)80-72-70-74-90-96(106)97-89(95(105)98-90)73-69-71-79-99(81-85-107-91(101)75-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2)82-86-108-92(102)76-66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3/h33-37,41-43,89-90H,5-32,38-40,44-88H2,1-4H3,(H,97,106)(H,98,105)/b37-33-,41-34-,42-35-,43-36-
InChIKeyXGGBZIRWTKMMDB-QNSJKJKKSA-N
XLogP25.80
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds86
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.48
LogP ≤ 525.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate
CID 167380777
bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
CID 171586169
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586175
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione
CID 162120945
[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 170227784
hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate
CID 167380851
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate?
The IUPAC name of 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate (CID 118631077) is 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate.
What is the SMILES notation for 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate?
The canonical SMILES for 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCN(CCCCC1NC(=O)C(CCCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1=O)CCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate?
The InChIKey is XGGBZIRWTKMMDB-QNSJKJKKSA-N. The full InChI is InChI=1S/C96H176N4O10/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-48-52-56-60-64-68-78-94(104)110-88-84-100(83-87-109-93(103)77-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)80-72-70-74-90-96(106)97-89(95(105)98-90)73-69-71-79-99(81-85-107-91(101)75-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2)82-86-108-92(102)76-66-62-58-54-50-46-42-35-31-27-23-19-15-11-7-3/h33-37,41-43,89-90H,5-32,38-40,44-88H2,1-4H3,(H,97,106)(H,98,105)/b37-33-,41-34-,42-35-,43-36-.
What are the key properties of 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate?
2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate has a molecular weight of 1546.48 g/mol, XLogP of 25.80, 86 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate is sourced from PubChem (CID 118631077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).