phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate

C52H60N2O7S — CID 53389435

IUPACphenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C(/CCC(=O)N[C@@H](C)C(=O)Oc1ccccc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C52H60N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-42(27-32-48(56)53-40(2)52(58)61-45-23-20-18-21-24-45)51-49(46-31-28-43(55)39-47(46)62-51)50(57)41-25-29-44(30-26-41)60-38-35-54-33-36-59-37-34-54/h4-5,7-8,10-11,13-14,16-18,20-26,28-31,39-40,55H,3,6,9,12,15,19,27,32-38H2,1-2H3,(H,53,56)/b5-4-,8-7-,11-10-,14-13-,17-16-,42-22-/t40-/m0/s1
InChIKeyRIROPODRVLLFDK-UOGOSLNBSA-N
MW857.13 g/mol
LogP10.96
Rot. Bonds24

About phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate

phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate (PubChem CID 53389435) has the molecular formula C52H60N2O7S and a molecular weight of 857.13 g/mol. Its IUPAC name is phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate.

Molecular Properties

Compound Namephenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
PubChem CID53389435
Molecular FormulaC52H60N2O7S
Molecular Weight857.13 g/mol
Exact Mass856.41
IUPAC Namephenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C(/CCC(=O)N[C@@H](C)C(=O)Oc1ccccc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C52H60N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-42(27-32-48(56)53-40(2)52(58)61-45-23-20-18-21-24-45)51-49(46-31-28-43(55)39-47(46)62-51)50(57)41-25-29-44(30-26-41)60-38-35-54-33-36-59-37-34-54/h4-5,7-8,10-11,13-14,16-18,20-26,28-31,39-40,55H,3,6,9,12,15,19,27,32-38H2,1-2H3,(H,53,56)/b5-4-,8-7-,11-10-,14-13-,17-16-,42-22-/t40-/m0/s1
InChIKeyRIROPODRVLLFDK-UOGOSLNBSA-N
XLogP10.96
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.13
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate with MolForge

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Related Compounds

[4-[6-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate
CID 88903095
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxypropanoate
CID 67132403
(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 19424267
1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione
CID 56983963
(2-ethyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10573580
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone
CID 56976026
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;2-propylpentanoic acid
CID 44514427

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
The IUPAC name of phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate (CID 53389435) is phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate.
What is the SMILES notation for phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
The canonical SMILES for phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C(/CCC(=O)N[C@@H](C)C(=O)Oc1ccccc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
The InChIKey is RIROPODRVLLFDK-UOGOSLNBSA-N. The full InChI is InChI=1S/C52H60N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-42(27-32-48(56)53-40(2)52(58)61-45-23-20-18-21-24-45)51-49(46-31-28-43(55)39-47(46)62-51)50(57)41-25-29-44(30-26-41)60-38-35-54-33-36-59-37-34-54/h4-5,7-8,10-11,13-14,16-18,20-26,28-31,39-40,55H,3,6,9,12,15,19,27,32-38H2,1-2H3,(H,53,56)/b5-4-,8-7-,11-10-,14-13-,17-16-,42-22-/t40-/m0/s1.
What are the key properties of phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate?
phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate has a molecular weight of 857.13 g/mol, XLogP of 10.96, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-4-[6-hydroxy-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-2-yl]docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoate is sourced from PubChem (CID 53389435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).