N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide

C22H27NO6 — CID 130409032

IUPACN-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
InChIInChI=1S/C22H27NO6/c1-12-8-15(14-4-3-5-16(9-14)22(28)23-2)7-6-13(12)10-17-19(25)21(27)20(26)18(11-24)29-17/h3-9,17-21,24-27H,10-11H2,1-2H3,(H,23,28)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyMPIDURWLNLJRHY-PFAUGDHASA-N
MW401.46 g/mol
LogP0.41
Rot. Bonds5

About N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide

N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide (PubChem CID 130409032) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
PubChem CID130409032
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC NameN-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
InChIInChI=1S/C22H27NO6/c1-12-8-15(14-4-3-5-16(9-14)22(28)23-2)7-6-13(12)10-17-19(25)21(27)20(26)18(11-24)29-17/h3-9,17-21,24-27H,10-11H2,1-2H3,(H,23,28)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyMPIDURWLNLJRHY-PFAUGDHASA-N
XLogP0.41
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The IUPAC name of N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide (CID 130409032) is N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide is CNC(=O)c1cccc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1.
What is the InChIKey of N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
The InChIKey is MPIDURWLNLJRHY-PFAUGDHASA-N. The full InChI is InChI=1S/C22H27NO6/c1-12-8-15(14-4-3-5-16(9-14)22(28)23-2)7-6-13(12)10-17-19(25)21(27)20(26)18(11-24)29-17/h3-9,17-21,24-27H,10-11H2,1-2H3,(H,23,28)/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide?
N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide has a molecular weight of 401.46 g/mol, XLogP of 0.41, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 130409032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).