(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid

C82H105N3O8S — CID 173069034

IUPAC(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@H](C(=O)Oc1ccc2c(C(=O)c3ccc(OCCC4CCCCN4)cc3)c(-c3ccc([C@](NC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(C(=O)O)C(C)C)cc3)sc2c1)C(C)C
InChIInChI=1S/C82H105N3O8S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-74(86)84-77(64(3)4)80(89)93-71-58-59-72-73(63-71)94-79(76(72)78(88)66-52-56-70(57-53-66)92-62-60-69-47-45-46-61-83-69)67-50-54-68(55-51-67)82(65(5)6,81(90)91)85-75(87)49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,27-30,33-36,39-42,50-59,63-65,69,77,83H,7-8,13-14,19-20,25-26,31-32,37-38,43-49,60-62H2,1-6H3,(H,84,86)(H,85,87)(H,90,91)/t69?,77-,82-/m0/s1
InChIKeyOLERJIYEGCBIQQ-GIRCIIDYSA-N
MW1292.82 g/mol
LogP19.76
Rot. Bonds43

About (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid

(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid (PubChem CID 173069034) has the molecular formula C82H105N3O8S and a molecular weight of 1292.82 g/mol. Its IUPAC name is (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid
PubChem CID173069034
Molecular FormulaC82H105N3O8S
Molecular Weight1292.82 g/mol
Exact Mass1291.76
IUPAC Name(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@H](C(=O)Oc1ccc2c(C(=O)c3ccc(OCCC4CCCCN4)cc3)c(-c3ccc([C@](NC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(C(=O)O)C(C)C)cc3)sc2c1)C(C)C
InChIInChI=1S/C82H105N3O8S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-74(86)84-77(64(3)4)80(89)93-71-58-59-72-73(63-71)94-79(76(72)78(88)66-52-56-70(57-53-66)92-62-60-69-47-45-46-61-83-69)67-50-54-68(55-51-67)82(65(5)6,81(90)91)85-75(87)49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,27-30,33-36,39-42,50-59,63-65,69,77,83H,7-8,13-14,19-20,25-26,31-32,37-38,43-49,60-62H2,1-6H3,(H,84,86)(H,85,87)(H,90,91)/t69?,77-,82-/m0/s1
InChIKeyOLERJIYEGCBIQQ-GIRCIIDYSA-N
XLogP19.76
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.82
LogP ≤ 519.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid (CID 173069034) is (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@H](C(=O)Oc1ccc2c(C(=O)c3ccc(OCCC4CCCCN4)cc3)c(-c3ccc([C@](NC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(C(=O)O)C(C)C)cc3)sc2c1)C(C)C.
What is the InChIKey of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid?
The InChIKey is OLERJIYEGCBIQQ-GIRCIIDYSA-N. The full InChI is InChI=1S/C82H105N3O8S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48-74(86)84-77(64(3)4)80(89)93-71-58-59-72-73(63-71)94-79(76(72)78(88)66-52-56-70(57-53-66)92-62-60-69-47-45-46-61-83-69)67-50-54-68(55-51-67)82(65(5)6,81(90)91)85-75(87)49-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,27-30,33-36,39-42,50-59,63-65,69,77,83H,7-8,13-14,19-20,25-26,31-32,37-38,43-49,60-62H2,1-6H3,(H,84,86)(H,85,87)(H,90,91)/t69?,77-,82-/m0/s1.
What are the key properties of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid?
(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid has a molecular weight of 1292.82 g/mol, XLogP of 19.76, 43 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[4-[6-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-3-methylbutanoyl]oxy-3-[4-(2-piperidin-2-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 173069034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).