[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

C77H95N3O9S — CID 88903095

IUPAC[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
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)Oc1ccc(-c2sc3cc(OC(=O)[C@H](C)NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)ccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C77H95N3O9S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-71(81)78-62(3)76(84)88-67-51-47-65(48-52-67)75-73(74(83)64-45-49-66(50-46-64)87-60-57-80-55-58-86-59-56-80)69-54-53-68(61-70(69)90-75)89-77(85)63(4)79-72(82)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,37-40,45-54,61-63H,5-6,11-12,17-18,23-24,29-30,35-36,41-44,55-60H2,1-4H3,(H,78,81)(H,79,82)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-/t62-,63-/m0/s1
InChIKeyWMWKPEDFZROIFD-XBJUCKENSA-N
MW1238.69 g/mol
LogP17.29
Rot. Bonds41

About [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

[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 (PubChem CID 88903095) has the molecular formula C77H95N3O9S and a molecular weight of 1238.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88903095
Molecular FormulaC77H95N3O9S
Molecular Weight1238.69 g/mol
Exact Mass1237.68
IUPAC Name[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
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)Oc1ccc(-c2sc3cc(OC(=O)[C@H](C)NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)ccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C77H95N3O9S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-71(81)78-62(3)76(84)88-67-51-47-65(48-52-67)75-73(74(83)64-45-49-66(50-46-64)87-60-57-80-55-58-86-59-56-80)69-54-53-68(61-70(69)90-75)89-77(85)63(4)79-72(82)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,37-40,45-54,61-63H,5-6,11-12,17-18,23-24,29-30,35-36,41-44,55-60H2,1-4H3,(H,78,81)(H,79,82)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-/t62-,63-/m0/s1
InChIKeyWMWKPEDFZROIFD-XBJUCKENSA-N
XLogP17.29
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.69
LogP ≤ 517.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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)Oc1ccc(-c2sc3cc(OC(=O)[C@H](C)NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)ccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is WMWKPEDFZROIFD-XBJUCKENSA-N. The full InChI is InChI=1S/C77H95N3O9S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-71(81)78-62(3)76(84)88-67-51-47-65(48-52-67)75-73(74(83)64-45-49-66(50-46-64)87-60-57-80-55-58-86-59-56-80)69-54-53-68(61-70(69)90-75)89-77(85)63(4)79-72(82)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,37-40,45-54,61-63H,5-6,11-12,17-18,23-24,29-30,35-36,41-44,55-60H2,1-4H3,(H,78,81)(H,79,82)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-/t62-,63-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1238.69 g/mol, XLogP of 17.29, 41 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88903095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).