N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

C34H48N2O6S — CID 133081841

About N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide

N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide (PubChem CID 133081841) has the molecular formula C34H48N2O6S and a molecular weight of 612.83 g/mol. Its IUPAC name is N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
• PubChem CID: 133081841
• Molecular Formula: C34H48N2O6S
• Molecular Weight: 612.83 g/mol
• Exact Mass: 612.32
• IUPAC Name: N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
• SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCC(C)CC4)cc3)c2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C34H48N2O6S/c1-21-15-17-36(18-16-21)33(41)34(3,4)35-27(37)8-6-7-23-10-12-24(13-11-23)19-26-20-25(14-9-22(26)2)31-29(39)28(38)30(40)32(42-31)43-5/h9-14,20-21,28-32,38-40H,6-8,15-19H2,1-5H3,(H,35,37)/t28-,29?,30+,31+,32-/m1/s1
• InChIKey: KADFHARZPGEJPM-AHNRXQODSA-N
• XLogP: 3.90
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.83
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?

The IUPAC name of N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide (CID 133081841) is N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide.

What is the SMILES notation for N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?

The canonical SMILES for N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCC(C)CC4)cc3)c2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?

The InChIKey is KADFHARZPGEJPM-AHNRXQODSA-N. The full InChI is InChI=1S/C34H48N2O6S/c1-21-15-17-36(18-16-21)33(41)34(3,4)35-27(37)8-6-7-23-10-12-24(13-11-23)19-26-20-25(14-9-22(26)2)31-29(39)28(38)30(40)32(42-31)43-5/h9-14,20-21,28-32,38-40H,6-8,15-19H2,1-5H3,(H,35,37)/t28-,29?,30+,31+,32-/m1/s1.

What are the key properties of N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide?

N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide has a molecular weight of 612.83 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 133081841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).