4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate

C59H87N3O9S2 — CID 76901565

IUPAC4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC(=O)/C=C/C(=O)OC)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H87N3O9S2/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-52(63)60-47-49-72-73-50-48-61-53(64)45-46-62-58(68)57(71-56(67)44-43-54(65)69-5)59(3,4)51-70-55(66)42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-28,30-31,33-34,36-37,39,43-44,57H,6-7,12-13,18-19,24-25,29,32,35,38,40-42,45-51H2,1-5H3,(H,60,63)(H,61,64)(H,62,68)/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,30-28-,33-31-,36-34+,39-37-,44-43+/t57-/m0/s1
InChIKeyKRWKMQKHVMWRGQ-ZUZDHKMPSA-N
MW1046.49 g/mol
LogP12.33
Rot. Bonds43

About 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 76901565) has the molecular formula C59H87N3O9S2 and a molecular weight of 1046.49 g/mol. Its IUPAC name is 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID76901565
Molecular FormulaC59H87N3O9S2
Molecular Weight1046.49 g/mol
Exact Mass1045.59
IUPAC Name4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC(=O)/C=C/C(=O)OC)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H87N3O9S2/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-52(63)60-47-49-72-73-50-48-61-53(64)45-46-62-58(68)57(71-56(67)44-43-54(65)69-5)59(3,4)51-70-55(66)42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-28,30-31,33-34,36-37,39,43-44,57H,6-7,12-13,18-19,24-25,29,32,35,38,40-42,45-51H2,1-5H3,(H,60,63)(H,61,64)(H,62,68)/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,30-28-,33-31-,36-34+,39-37-,44-43+/t57-/m0/s1
InChIKeyKRWKMQKHVMWRGQ-ZUZDHKMPSA-N
XLogP12.33
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.49
LogP ≤ 512.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123855607
ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144673516
(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 138712723
[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate
CID 90202142
(5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144644132
(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 90316958
[(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90215404
potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate
CID 144639306
[(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90184176
[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90131131
[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one
CID 161119007
[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123168390

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate (CID 76901565) is 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC(=O)/C=C/C(=O)OC)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is KRWKMQKHVMWRGQ-ZUZDHKMPSA-N. The full InChI is InChI=1S/C59H87N3O9S2/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-52(63)60-47-49-72-73-50-48-61-53(64)45-46-62-58(68)57(71-56(67)44-43-54(65)69-5)59(3,4)51-70-55(66)42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-28,30-31,33-34,36-37,39,43-44,57H,6-7,12-13,18-19,24-25,29,32,35,38,40-42,45-51H2,1-5H3,(H,60,63)(H,61,64)(H,62,68)/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,30-28-,33-31-,36-34+,39-37-,44-43+/t57-/m0/s1.
What are the key properties of 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 1046.49 g/mol, XLogP of 12.33, 43 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 76901565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).