N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

C34H49N3O7S — CID 133081859

About N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (PubChem CID 133081859) has the molecular formula C34H49N3O7S and a molecular weight of 643.85 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
• PubChem CID: 133081859
• Molecular Formula: C34H49N3O7S
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.33
• IUPAC Name: N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
• SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NCC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C34H49N3O7S/c1-22-8-11-24(31-29(40)28(39)30(41)32(44-31)45-5)20-25(22)19-23-9-12-26(13-10-23)43-18-6-7-27(38)35-21-34(2,3)33(42)37-16-14-36(4)15-17-37/h8-13,20,28-32,39-41H,6-7,14-19,21H2,1-5H3,(H,35,38)/t28-,29-,30+,31+,32-/m1/s1
• InChIKey: PMGVTGCVWXJTMN-DSSMMGBBSA-N
• XLogP: 2.50
• TPSA: 131.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (CID 133081859) is N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.

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

The canonical SMILES for N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NCC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is PMGVTGCVWXJTMN-DSSMMGBBSA-N. The full InChI is InChI=1S/C34H49N3O7S/c1-22-8-11-24(31-29(40)28(39)30(41)32(44-31)45-5)20-25(22)19-23-9-12-26(13-10-23)43-18-6-7-27(38)35-21-34(2,3)33(42)37-16-14-36(4)15-17-37/h8-13,20,28-32,39-41H,6-7,14-19,21H2,1-5H3,(H,35,38)/t28-,29-,30+,31+,32-/m1/s1.

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

N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide has a molecular weight of 643.85 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is sourced from PubChem (CID 133081859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).