2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate

C94H158N6O27 — CID 174289529

IUPAC2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate
SMILESCCCCCCCCC(=O)OCCOC(=O)CCN(CCNC(=O)c1cc(C(=O)NCCN(CCC(=O)OCCOC(=O)CCCCCCC)CCC(=O)OCCOC(=O)CCCCCCC)cc(C(=O)NCCN(CCC(=O)OCCOC(=O)CCCCCCC)CCC(=O)OCCOC(=O)CCCCCCC)c1)CCC(=O)OCCOC(=O)CCCCCCC
InChIInChI=1S/C94H158N6O27/c1-7-13-19-25-31-37-43-85(106)121-67-73-127-91(112)49-58-100(57-48-90(111)126-72-66-120-84(105)42-36-30-24-18-12-6)61-52-97-94(115)79-75-77(92(113)95-50-59-98(53-44-86(107)122-68-62-116-80(101)38-32-26-20-14-8-2)54-45-87(108)123-69-63-117-81(102)39-33-27-21-15-9-3)74-78(76-79)93(114)96-51-60-99(55-46-88(109)124-70-64-118-82(103)40-34-28-22-16-10-4)56-47-89(110)125-71-65-119-83(104)41-35-29-23-17-11-5/h74-76H,7-73H2,1-6H3,(H,95,113)(H,96,114)(H,97,115)
InChIKeyBNUAPIKTKFXIEH-UHFFFAOYSA-N
MW1804.31 g/mol
LogP13.19
Rot. Bonds85

About 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate

2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate (PubChem CID 174289529) has the molecular formula C94H158N6O27 and a molecular weight of 1804.31 g/mol. Its IUPAC name is 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate.

Molecular Properties

Compound Name2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate
PubChem CID174289529
Molecular FormulaC94H158N6O27
Molecular Weight1804.31 g/mol
Exact Mass1803.12
IUPAC Name2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate
SMILESCCCCCCCCC(=O)OCCOC(=O)CCN(CCNC(=O)c1cc(C(=O)NCCN(CCC(=O)OCCOC(=O)CCCCCCC)CCC(=O)OCCOC(=O)CCCCCCC)cc(C(=O)NCCN(CCC(=O)OCCOC(=O)CCCCCCC)CCC(=O)OCCOC(=O)CCCCCCC)c1)CCC(=O)OCCOC(=O)CCCCCCC
InChIInChI=1S/C94H158N6O27/c1-7-13-19-25-31-37-43-85(106)121-67-73-127-91(112)49-58-100(57-48-90(111)126-72-66-120-84(105)42-36-30-24-18-12-6)61-52-97-94(115)79-75-77(92(113)95-50-59-98(53-44-86(107)122-68-62-116-80(101)38-32-26-20-14-8-2)54-45-87(108)123-69-63-117-81(102)39-33-27-21-15-9-3)74-78(76-79)93(114)96-51-60-99(55-46-88(109)124-70-64-118-82(103)40-34-28-22-16-10-4)56-47-89(110)125-71-65-119-83(104)41-35-29-23-17-11-5/h74-76H,7-73H2,1-6H3,(H,95,113)(H,96,114)(H,97,115)
InChIKeyBNUAPIKTKFXIEH-UHFFFAOYSA-N
XLogP13.19
TPSA412.62 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds85
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.31
LogP ≤ 513.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate with MolForge

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Related Compounds

2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate
CID 174289597
octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate
CID 167290124
tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate
CID 171467725
[(Z)-hex-2-enyl] 9-[3-[[3-[3-[bis[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]-5-[3-[[9-[(Z)-hept-2-enoxy]-9-oxononyl]-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]propylcarbamoyl]benzoyl]amino]propyl-[9-[(Z)-hex-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383369
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate
CID 168955531
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
1-N,3-N-bis[2-(dibutylamino)ethyl]benzene-1,3-dicarboxamide
CID 139956379
2-methoxyethyl octanoate
CID 14009347
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate?
The IUPAC name of 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate (CID 174289529) is 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate.
What is the SMILES notation for 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate?
The canonical SMILES for 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate is CCCCCCCCC(=O)OCCOC(=O)CCN(CCNC(=O)c1cc(C(=O)NCCN(CCC(=O)OCCOC(=O)CCCCCCC)CCC(=O)OCCOC(=O)CCCCCCC)cc(C(=O)NCCN(CCC(=O)OCCOC(=O)CCCCCCC)CCC(=O)OCCOC(=O)CCCCCCC)c1)CCC(=O)OCCOC(=O)CCCCCCC.
What is the InChIKey of 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate?
The InChIKey is BNUAPIKTKFXIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H158N6O27/c1-7-13-19-25-31-37-43-85(106)121-67-73-127-91(112)49-58-100(57-48-90(111)126-72-66-120-84(105)42-36-30-24-18-12-6)61-52-97-94(115)79-75-77(92(113)95-50-59-98(53-44-86(107)122-68-62-116-80(101)38-32-26-20-14-8-2)54-45-87(108)123-69-63-117-81(102)39-33-27-21-15-9-3)74-78(76-79)93(114)96-51-60-99(55-46-88(109)124-70-64-118-82(103)40-34-28-22-16-10-4)56-47-89(110)125-71-65-119-83(104)41-35-29-23-17-11-5/h74-76H,7-73H2,1-6H3,(H,95,113)(H,96,114)(H,97,115).
What are the key properties of 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate?
2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate has a molecular weight of 1804.31 g/mol, XLogP of 13.19, 85 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[3,5-bis[2-[bis[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-(2-octanoyloxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethyl nonanoate is sourced from PubChem (CID 174289529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).