(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide

C31H43NO7 — CID 155521866

IUPAC(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
SMILESCc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C31H43NO7/c1-18-13-19(2)23(28-27(37)26(36)25(35)24(16-33)39-28)15-22(18)14-21-9-7-20(8-10-21)11-12-30(3,4)29(38)32-31(5,6)17-34/h7-13,15,24-28,33-37H,14,16-17H2,1-6H3,(H,32,38)/b12-11+/t24-,25-,26+,27-,28+/m1/s1
InChIKeyAWSZFCZAYVENEU-LZMGQMCUSA-N
MW541.69 g/mol
LogP2.34
Rot. Bonds9

About (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide

(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide (PubChem CID 155521866) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide.

Molecular Properties

Compound Name(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
PubChem CID155521866
Molecular FormulaC31H43NO7
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Name(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
SMILESCc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C31H43NO7/c1-18-13-19(2)23(28-27(37)26(36)25(35)24(16-33)39-28)15-22(18)14-21-9-7-20(8-10-21)11-12-30(3,4)29(38)32-31(5,6)17-34/h7-13,15,24-28,33-37H,14,16-17H2,1-6H3,(H,32,38)/b12-11+/t24-,25-,26+,27-,28+/m1/s1
InChIKeyAWSZFCZAYVENEU-LZMGQMCUSA-N
XLogP2.34
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
The IUPAC name of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide (CID 155521866) is (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide.
What is the SMILES notation for (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
The canonical SMILES for (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide is Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1.
What is the InChIKey of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
The InChIKey is AWSZFCZAYVENEU-LZMGQMCUSA-N. The full InChI is InChI=1S/C31H43NO7/c1-18-13-19(2)23(28-27(37)26(36)25(35)24(16-33)39-28)15-22(18)14-21-9-7-20(8-10-21)11-12-30(3,4)29(38)32-31(5,6)17-34/h7-13,15,24-28,33-37H,14,16-17H2,1-6H3,(H,32,38)/b12-11+/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide has a molecular weight of 541.69 g/mol, XLogP of 2.34, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide is sourced from PubChem (CID 155521866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).