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

C37H53N3O8 — CID 46897656

IUPAC(E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C37H53N3O8/c1-21(2)26-19-28(42)27(33-32(45)31(44)30(43)29(20-41)48-33)18-25(26)17-24-9-8-23(16-22(24)3)10-11-36(4,5)34(46)39-37(6,7)35(47)40-14-12-38-13-15-40/h8-11,16,18-19,21,29-33,38,41-45H,12-15,17,20H2,1-7H3,(H,39,46)/b11-10+/t29-,30-,31+,32-,33+/m1/s1
InChIKeySLHOFWQXEWMLHS-GFRMSTONSA-N
MW667.84 g/mol
LogP2.30
Rot. Bonds10

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

(E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide (PubChem CID 46897656) has the molecular formula C37H53N3O8 and a molecular weight of 667.84 g/mol. Its IUPAC name is (E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-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-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide
PubChem CID46897656
Molecular FormulaC37H53N3O8
Molecular Weight667.84 g/mol
Exact Mass667.38
IUPAC Name(E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C37H53N3O8/c1-21(2)26-19-28(42)27(33-32(45)31(44)30(43)29(20-41)48-33)18-25(26)17-24-9-8-23(16-22(24)3)10-11-36(4,5)34(46)39-37(6,7)35(47)40-14-12-38-13-15-40/h8-11,16,18-19,21,29-33,38,41-45H,12-15,17,20H2,1-7H3,(H,39,46)/b11-10+/t29-,30-,31+,32-,33+/m1/s1
InChIKeySLHOFWQXEWMLHS-GFRMSTONSA-N
XLogP2.30
TPSA171.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 52.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-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-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-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-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide (CID 46897656) is (E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-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-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-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-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide is Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C.
What is the InChIKey of (E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide?
The InChIKey is SLHOFWQXEWMLHS-GFRMSTONSA-N. The full InChI is InChI=1S/C37H53N3O8/c1-21(2)26-19-28(42)27(33-32(45)31(44)30(43)29(20-41)48-33)18-25(26)17-24-9-8-23(16-22(24)3)10-11-36(4,5)34(46)39-37(6,7)35(47)40-14-12-38-13-15-40/h8-11,16,18-19,21,29-33,38,41-45H,12-15,17,20H2,1-7H3,(H,39,46)/b11-10+/t29-,30-,31+,32-,33+/m1/s1.
What are the key properties of (E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide?
(E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-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 2.30, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[4-hydroxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-methylphenyl]-2,2-dimethyl-N-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)but-3-enamide is sourced from PubChem (CID 46897656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).