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

C36H45N3O6 — CID 6678473

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

6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6678473) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 6678473
• Molecular Formula: C36H45N3O6
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.33
• IUPAC Name: 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H45N3O6/c40-26-29-12-14-30(15-13-29)33-22-32(25-39-20-18-38(19-21-39)24-28-6-2-1-3-7-28)44-36(45-33)31-16-10-27(11-17-31)23-37-34(41)8-4-5-9-35(42)43/h1-3,6-7,10-17,32-33,36,40H,4-5,8-9,18-26H2,(H,37,41)(H,42,43)/t32-,33+,36+/m0/s1
• InChIKey: LWVGXEFZYSCENT-XNPVHZECSA-N
• XLogP: 4.80
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
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 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid (CID 6678473) is 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is LWVGXEFZYSCENT-XNPVHZECSA-N. The full InChI is InChI=1S/C36H45N3O6/c40-26-29-12-14-30(15-13-29)33-22-32(25-39-20-18-38(19-21-39)24-28-6-2-1-3-7-28)44-36(45-33)31-16-10-27(11-17-31)23-37-34(41)8-4-5-9-35(42)43/h1-3,6-7,10-17,32-33,36,40H,4-5,8-9,18-26H2,(H,37,41)(H,42,43)/t32-,33+,36+/m0/s1.

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

6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 615.77 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6678473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).