2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide

C27H38N2O6S — CID 133081846

About 2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide

2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide (PubChem CID 133081846) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide
• PubChem CID: 133081846
• Molecular Formula: C27H38N2O6S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.25
• IUPAC Name: 2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide
• SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCNCC(C)(C)C(N)=O)cc3)c2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H38N2O6S/c1-16-5-8-18(24-22(31)21(30)23(32)25(35-24)36-4)14-19(16)13-17-6-9-20(10-7-17)34-12-11-29-15-27(2,3)26(28)33/h5-10,14,21-25,29-32H,11-13,15H2,1-4H3,(H2,28,33)/t21-,22?,23+,24+,25-/m1/s1
• InChIKey: BJBAQGABRJPLAO-HIASLCRASA-N
• XLogP: 1.91
• TPSA: 134.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide (CID 133081846) is 2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide.

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

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

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

The InChIKey is BJBAQGABRJPLAO-HIASLCRASA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-16-5-8-18(24-22(31)21(30)23(32)25(35-24)36-4)14-19(16)13-17-6-9-20(10-7-17)34-12-11-29-15-27(2,3)26(28)33/h5-10,14,21-25,29-32H,11-13,15H2,1-4H3,(H2,28,33)/t21-,22?,23+,24+,25-/m1/s1.

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

2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide has a molecular weight of 518.68 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide is sourced from PubChem (CID 133081846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).