(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide

C28H37NO7S — CID 143570919

IUPAC(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide
SMILESCc1cc(O)cc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)S2)c1Cc1ccc(/C=C/CC(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C28H37NO7S/c1-17-11-20(32)13-23(36-26-14-22(33)27(35)24(15-30)37-26)21(17)12-19-9-7-18(8-10-19)5-4-6-25(34)29-28(2,3)16-31/h4-5,7-11,13,22,24,26-27,30-33,35H,6,12,14-16H2,1-3H3,(H,29,34)/b5-4+/t22-,24-,26-,27+/m1/s1
InChIKeyZPJGDLRIUROLBK-LMICYTIZSA-N
MW531.67 g/mol
LogP2.51
Rot. Bonds10

About (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide

(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide (PubChem CID 143570919) has the molecular formula C28H37NO7S and a molecular weight of 531.67 g/mol. Its IUPAC name is (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide.

Molecular Properties

Compound Name(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide
PubChem CID143570919
Molecular FormulaC28H37NO7S
Molecular Weight531.67 g/mol
Exact Mass531.23
IUPAC Name(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide
SMILESCc1cc(O)cc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)S2)c1Cc1ccc(/C=C/CC(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C28H37NO7S/c1-17-11-20(32)13-23(36-26-14-22(33)27(35)24(15-30)37-26)21(17)12-19-9-7-18(8-10-19)5-4-6-25(34)29-28(2,3)16-31/h4-5,7-11,13,22,24,26-27,30-33,35H,6,12,14-16H2,1-3H3,(H,29,34)/b5-4+/t22-,24-,26-,27+/m1/s1
InChIKeyZPJGDLRIUROLBK-LMICYTIZSA-N
XLogP2.51
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide with MolForge

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Related Compounds

(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide
CID 23652324
(E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide
CID 143570933
(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-(4-methylphenyl)but-3-enamide
CID 110002888
2-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43393255
methyl 5-(4-hydroxyphenyl)-2-methylidenepent-4-enoate
CID 139700678
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
[(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 67758790
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87488003
(E)-3-(4-hydroxyphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 84555497
3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide
CID 57151693
N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 23652164

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide?
The IUPAC name of (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide (CID 143570919) is (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide.
What is the SMILES notation for (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide?
The canonical SMILES for (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide is Cc1cc(O)cc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)S2)c1Cc1ccc(/C=C/CC(=O)NC(C)(C)CO)cc1.
What is the InChIKey of (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide?
The InChIKey is ZPJGDLRIUROLBK-LMICYTIZSA-N. The full InChI is InChI=1S/C28H37NO7S/c1-17-11-20(32)13-23(36-26-14-22(33)27(35)24(15-30)37-26)21(17)12-19-9-7-18(8-10-19)5-4-6-25(34)29-28(2,3)16-31/h4-5,7-11,13,22,24,26-27,30-33,35H,6,12,14-16H2,1-3H3,(H,29,34)/b5-4+/t22-,24-,26-,27+/m1/s1.
What are the key properties of (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide?
(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide has a molecular weight of 531.67 g/mol, XLogP of 2.51, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide is sourced from PubChem (CID 143570919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).