2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid

C55H74N2O21 — CID 154603293

IUPAC2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid
SMILESCCC(OC)C(C(=O)O)C(CC(OC)C1C(=O)OC(=O)C1CC(OC)C(C(C)=O)C(CC(OC)C1C(=O)N(CCOc2ccc(C(=O)C(C)(C)O)cc2)C(=O)C1C)C(=O)NCCOc1ccc(C(=O)C(C)(C)O)cc1)C(=O)O
InChIInChI=1S/C55H74N2O21/c1-12-37(72-8)43(51(66)67)35(50(64)65)26-40(75-11)44-36(52(68)78-53(44)69)27-39(74-10)42(29(3)58)34(47(61)56-21-23-76-32-17-13-30(14-18-32)45(59)54(4,5)70)25-38(73-9)41-28(2)48(62)57(49(41)63)22-24-77-33-19-15-31(16-20-33)46(60)55(6,7)71/h13-20,28,34-44,70-71H,12,21-27H2,1-11H3,(H,56,61)(H,64,65)(H,66,67)
InChIKeyMUPFAMFEMTZKJI-UHFFFAOYSA-N
MW1099.19 g/mol
LogP2.97
Rot. Bonds33

About 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid

2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid (PubChem CID 154603293) has the molecular formula C55H74N2O21 and a molecular weight of 1099.19 g/mol. Its IUPAC name is 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid.

Molecular Properties

Compound Name2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid
PubChem CID154603293
Molecular FormulaC55H74N2O21
Molecular Weight1099.19 g/mol
Exact Mass1098.48
IUPAC Name2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid
SMILESCCC(OC)C(C(=O)O)C(CC(OC)C1C(=O)OC(=O)C1CC(OC)C(C(C)=O)C(CC(OC)C1C(=O)N(CCOc2ccc(C(=O)C(C)(C)O)cc2)C(=O)C1C)C(=O)NCCOc1ccc(C(=O)C(C)(C)O)cc1)C(=O)O
InChIInChI=1S/C55H74N2O21/c1-12-37(72-8)43(51(66)67)35(50(64)65)26-40(75-11)44-36(52(68)78-53(44)69)27-39(74-10)42(29(3)58)34(47(61)56-21-23-76-32-17-13-30(14-18-32)45(59)54(4,5)70)25-38(73-9)41-28(2)48(62)57(49(41)63)22-24-77-33-19-15-31(16-20-33)46(60)55(6,7)71/h13-20,28,34-44,70-71H,12,21-27H2,1-11H3,(H,56,61)(H,64,65)(H,66,67)
InChIKeyMUPFAMFEMTZKJI-UHFFFAOYSA-N
XLogP2.97
TPSA331.50 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.19
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid?
The IUPAC name of 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid (CID 154603293) is 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid.
What is the SMILES notation for 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid?
The canonical SMILES for 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid is CCC(OC)C(C(=O)O)C(CC(OC)C1C(=O)OC(=O)C1CC(OC)C(C(C)=O)C(CC(OC)C1C(=O)N(CCOc2ccc(C(=O)C(C)(C)O)cc2)C(=O)C1C)C(=O)NCCOc1ccc(C(=O)C(C)(C)O)cc1)C(=O)O.
What is the InChIKey of 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid?
The InChIKey is MUPFAMFEMTZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N2O21/c1-12-37(72-8)43(51(66)67)35(50(64)65)26-40(75-11)44-36(52(68)78-53(44)69)27-39(74-10)42(29(3)58)34(47(61)56-21-23-76-32-17-13-30(14-18-32)45(59)54(4,5)70)25-38(73-9)41-28(2)48(62)57(49(41)63)22-24-77-33-19-15-31(16-20-33)46(60)55(6,7)71/h13-20,28,34-44,70-71H,12,21-27H2,1-11H3,(H,56,61)(H,64,65)(H,66,67).
What are the key properties of 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid?
2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid has a molecular weight of 1099.19 g/mol, XLogP of 2.97, 33 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-acetyl-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethylcarbamoyl]-6-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-2,6-dimethoxyhexyl]-2,5-dioxooxolan-3-yl]-2-methoxyethyl]-3-(1-methoxypropyl)butanedioic acid is sourced from PubChem (CID 154603293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).