[(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C41H47N3O6 — CID 6697042

About [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6697042) has the molecular formula C41H47N3O6 and a molecular weight of 677.84 g/mol. Its IUPAC name is [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6697042
• Molecular Formula: C41H47N3O6
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.35
• IUPAC Name: [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H47N3O6/c1-29(48-30(2)46)40(47)42-25-36-10-6-7-11-38(36)33-16-18-35(19-17-33)41-49-37(24-39(50-41)34-14-12-32(28-45)13-15-34)27-44-22-20-43(21-23-44)26-31-8-4-3-5-9-31/h3-19,29,37,39,41,45H,20-28H2,1-2H3,(H,42,47)/t29-,37-,39+,41+/m0/s1
• InChIKey: DIYCSGNZKWXVTA-DOYWQLHTSA-N
• XLogP: 5.78
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6697042) is [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is DIYCSGNZKWXVTA-DOYWQLHTSA-N. The full InChI is InChI=1S/C41H47N3O6/c1-29(48-30(2)46)40(47)42-25-36-10-6-7-11-38(36)33-16-18-35(19-17-33)41-49-37(24-39(50-41)34-14-12-32(28-45)13-15-34)27-44-22-20-43(21-23-44)26-31-8-4-3-5-9-31/h3-19,29,37,39,41,45H,20-28H2,1-2H3,(H,42,47)/t29-,37-,39+,41+/m0/s1.

What are the key properties of [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 677.84 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6697042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).