(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide

C37H53N3O8 — CID 56942482

IUPAC(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide
SMILESCOc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCNCC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C37H53N3O8/c1-22(2)26-20-28(47-7)27(33-32(44)31(43)30(42)29(21-41)48-33)19-25(26)18-24-10-8-23(9-11-24)12-13-36(3,4)34(45)39-37(5,6)35(46)40-16-14-38-15-17-40/h8-13,19-20,22,29-33,38,41-44H,14-18,21H2,1-7H3,(H,39,45)/b13-12+/t29-,30-,31+,32-,33+/m1/s1
InChIKeyOXHWRMJOSNXWHZ-PZBRIFFYSA-N
MW667.84 g/mol
LogP2.29
Rot. Bonds11

About (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide

(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide (PubChem CID 56942482) has the molecular formula C37H53N3O8 and a molecular weight of 667.84 g/mol. Its IUPAC name is (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide.

Molecular Properties

Compound Name(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide
PubChem CID56942482
Molecular FormulaC37H53N3O8
Molecular Weight667.84 g/mol
Exact Mass667.38
IUPAC Name(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide
SMILESCOc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCNCC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C37H53N3O8/c1-22(2)26-20-28(47-7)27(33-32(44)31(43)30(42)29(21-41)48-33)19-25(26)18-24-10-8-23(9-11-24)12-13-36(3,4)34(45)39-37(5,6)35(46)40-16-14-38-15-17-40/h8-13,19-20,22,29-33,38,41-44H,14-18,21H2,1-7H3,(H,39,45)/b13-12+/t29-,30-,31+,32-,33+/m1/s1
InChIKeyOXHWRMJOSNXWHZ-PZBRIFFYSA-N
XLogP2.29
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide?
The IUPAC name of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide (CID 56942482) is (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide.
What is the SMILES notation for (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide?
The canonical SMILES for (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide is COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCNCC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide?
The InChIKey is OXHWRMJOSNXWHZ-PZBRIFFYSA-N. The full InChI is InChI=1S/C37H53N3O8/c1-22(2)26-20-28(47-7)27(33-32(44)31(43)30(42)29(21-41)48-33)19-25(26)18-24-10-8-23(9-11-24)12-13-36(3,4)34(45)39-37(5,6)35(46)40-16-14-38-15-17-40/h8-13,19-20,22,29-33,38,41-44H,14-18,21H2,1-7H3,(H,39,45)/b13-12+/t29-,30-,31+,32-,33+/m1/s1.
What are the key properties of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide?
(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide has a molecular weight of 667.84 g/mol, XLogP of 2.29, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide is sourced from PubChem (CID 56942482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).