octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate

C38H45N3O9 — CID 90819473

IUPACoctyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(C(=O)c2ccc(CO)cc2)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C38H45N3O9/c1-4-6-7-8-9-13-22-50-37(46)29-20-21-31(48-3)30(23-29)39-34(44)32(33(43)28-18-16-27(25-42)17-19-28)41-35(45)36(49-5-2)40(38(41)47)24-26-14-11-10-12-15-26/h10-12,14-21,23,32,42,45H,4-9,13,22,24-25H2,1-3H3,(H,39,44)
InChIKeyNELKIRHZYCHHAA-UHFFFAOYSA-N
MW687.79 g/mol
LogP5.88
Rot. Bonds19

About octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate

octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate (PubChem CID 90819473) has the molecular formula C38H45N3O9 and a molecular weight of 687.79 g/mol. Its IUPAC name is octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Nameoctyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
PubChem CID90819473
Molecular FormulaC38H45N3O9
Molecular Weight687.79 g/mol
Exact Mass687.32
IUPAC Nameoctyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(C(=O)c2ccc(CO)cc2)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C38H45N3O9/c1-4-6-7-8-9-13-22-50-37(46)29-20-21-31(48-3)30(23-29)39-34(44)32(33(43)28-18-16-27(25-42)17-19-28)41-35(45)36(49-5-2)40(38(41)47)24-26-14-11-10-12-15-26/h10-12,14-21,23,32,42,45H,4-9,13,22,24-25H2,1-3H3,(H,39,44)
InChIKeyNELKIRHZYCHHAA-UHFFFAOYSA-N
XLogP5.88
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate?
The IUPAC name of octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate (CID 90819473) is octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate.
What is the SMILES notation for octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate?
The canonical SMILES for octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate is CCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)C(C(=O)c2ccc(CO)cc2)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c1.
What is the InChIKey of octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate?
The InChIKey is NELKIRHZYCHHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O9/c1-4-6-7-8-9-13-22-50-37(46)29-20-21-31(48-3)30(23-29)39-34(44)32(33(43)28-18-16-27(25-42)17-19-28)41-35(45)36(49-5-2)40(38(41)47)24-26-14-11-10-12-15-26/h10-12,14-21,23,32,42,45H,4-9,13,22,24-25H2,1-3H3,(H,39,44).
What are the key properties of octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate?
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate has a molecular weight of 687.79 g/mol, XLogP of 5.88, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 90819473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).