2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one

C33H49N3O5S — CID 133081850

About 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one

2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one (PubChem CID 133081850) has the molecular formula C33H49N3O5S and a molecular weight of 599.84 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one
• PubChem CID: 133081850
• Molecular Formula: C33H49N3O5S
• Molecular Weight: 599.84 g/mol
• Exact Mass: 599.34
• IUPAC Name: 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one
• SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H49N3O5S/c1-22-9-14-25(30-28(38)27(37)29(39)31(41-30)42-5)21-26(22)20-24-12-10-23(11-13-24)8-6-7-15-34-33(2,3)32(40)36-18-16-35(4)17-19-36/h9-14,21,27-31,34,37-39H,6-8,15-20H2,1-5H3/t27-,28?,29+,30+,31-/m1/s1
• InChIKey: FRAARXHCEYBPNC-OZJWXEDDSA-N
• XLogP: 2.89
• TPSA: 105.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.84
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
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-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one?

The IUPAC name of 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one (CID 133081850) is 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one.

What is the SMILES notation for 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one?

The canonical SMILES for 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one?

The InChIKey is FRAARXHCEYBPNC-OZJWXEDDSA-N. The full InChI is InChI=1S/C33H49N3O5S/c1-22-9-14-25(30-28(38)27(37)29(39)31(41-30)42-5)21-26(22)20-24-12-10-23(11-13-24)8-6-7-15-34-33(2,3)32(40)36-18-16-35(4)17-19-36/h9-14,21,27-31,34,37-39H,6-8,15-20H2,1-5H3/t27-,28?,29+,30+,31-/m1/s1.

What are the key properties of 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one?

2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one has a molecular weight of 599.84 g/mol, XLogP of 2.89, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(4-methylpiperazin-1-yl)-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butylamino]propan-1-one is sourced from PubChem (CID 133081850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).