N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide

C28H37NO6S — CID 133081852

About N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide

N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide (PubChem CID 133081852) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
• PubChem CID: 133081852
• Molecular Formula: C28H37NO6S
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.23
• IUPAC Name: N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
• SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCNC(=O)C4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H37NO6S/c1-17-7-10-20(26-24(31)23(30)25(32)28(35-26)36-2)16-21(17)15-18-8-11-22(12-9-18)34-14-13-29-27(33)19-5-3-4-6-19/h7-12,16,19,23-26,28,30-32H,3-6,13-15H2,1-2H3,(H,29,33)/t23-,24-,25+,26+,28-/m1/s1
• InChIKey: DSQWAIODVUBIPK-DNAQHQBMSA-N
• XLogP: 3.11
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide?

The IUPAC name of N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide (CID 133081852) is N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide?

The canonical SMILES for N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCNC(=O)C4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide?

The InChIKey is DSQWAIODVUBIPK-DNAQHQBMSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-17-7-10-20(26-24(31)23(30)25(32)28(35-26)36-2)16-21(17)15-18-8-11-22(12-9-18)34-14-13-29-27(33)19-5-3-4-6-19/h7-12,16,19,23-26,28,30-32H,3-6,13-15H2,1-2H3,(H,29,33)/t23-,24-,25+,26+,28-/m1/s1.

What are the key properties of N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide?

N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide has a molecular weight of 515.67 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 133081852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).