2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide

C36H39N3O12 — CID 53340849

IUPAC2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide
SMILESCCc1c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNC(=O)c1ccc(O)c(O)c1O
InChIInChI=1S/C36H39N3O12/c1-4-16-22(13-37-34(49)19-7-10-25(40)31(46)28(19)43)17(5-2)24(15-39-36(51)21-9-12-27(42)33(48)30(21)45)18(6-3)23(16)14-38-35(50)20-8-11-26(41)32(47)29(20)44/h7-12,40-48H,4-6,13-15H2,1-3H3,(H,37,49)(H,38,50)(H,39,51)
InChIKeyLJFIJQURHDRQOM-UHFFFAOYSA-N
MW705.72 g/mol
LogP3.51
Rot. Bonds12

About 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide

2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide (PubChem CID 53340849) has the molecular formula C36H39N3O12 and a molecular weight of 705.72 g/mol. Its IUPAC name is 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide
PubChem CID53340849
Molecular FormulaC36H39N3O12
Molecular Weight705.72 g/mol
Exact Mass705.25
IUPAC Name2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide
SMILESCCc1c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNC(=O)c1ccc(O)c(O)c1O
InChIInChI=1S/C36H39N3O12/c1-4-16-22(13-37-34(49)19-7-10-25(40)31(46)28(19)43)17(5-2)24(15-39-36(51)21-9-12-27(42)33(48)30(21)45)18(6-3)23(16)14-38-35(50)20-8-11-26(41)32(47)29(20)44/h7-12,40-48H,4-6,13-15H2,1-3H3,(H,37,49)(H,38,50)(H,39,51)
InChIKeyLJFIJQURHDRQOM-UHFFFAOYSA-N
XLogP3.51
TPSA269.37 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.72
LogP ≤ 53.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trihydroxy-N-[4-[[2,4,6-triethyl-3,5-bis[[4-[(2,3,4-trihydroxybenzoyl)amino]butylamino]methyl]phenyl]methylamino]butyl]benzamide
CID 127037235
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N'-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]butanediamide
CID 53339363
2,3,4-trihydroxy-N-(2-hydroxyethyl)benzamide
CID 141183916
2-chloro-N-ethyl-3,4-dihydroxybenzamide
CID 131977281
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydroxybenzamide
CID 114344508
N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 141325357
N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 146301946
N-[(2-ethylphenyl)methyl]-5-fluoro-2-hydroxybenzamide
CID 115299129
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
benzene-1,2,3,4-tetrol;butan-2-one
CID 174644539
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxybenzamide
CID 114344423

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide?
The IUPAC name of 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide (CID 53340849) is 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide is CCc1c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c(CNC(=O)c2ccc(O)c(O)c2O)c(CC)c1CNC(=O)c1ccc(O)c(O)c1O.
What is the InChIKey of 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide?
The InChIKey is LJFIJQURHDRQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O12/c1-4-16-22(13-37-34(49)19-7-10-25(40)31(46)28(19)43)17(5-2)24(15-39-36(51)21-9-12-27(42)33(48)30(21)45)18(6-3)23(16)14-38-35(50)20-8-11-26(41)32(47)29(20)44/h7-12,40-48H,4-6,13-15H2,1-3H3,(H,37,49)(H,38,50)(H,39,51).
What are the key properties of 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide?
2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide has a molecular weight of 705.72 g/mol, XLogP of 3.51, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-N-[[2,4,6-triethyl-3,5-bis[[(2,3,4-trihydroxybenzoyl)amino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 53340849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).