6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

C43H48N4O7 — CID 3972680

About 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 3972680) has the molecular formula C43H48N4O7 and a molecular weight of 732.88 g/mol. Its IUPAC name is 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 3972680
• Molecular Formula: C43H48N4O7
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.35
• IUPAC Name: 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C43H48N4O7/c48-28-29-13-15-31(16-14-29)39-25-35(27-46-23-21-34(22-24-46)47-38-10-4-3-9-37(38)45-43(47)52)53-42(54-39)32-19-17-30(18-20-32)36-8-2-1-7-33(36)26-44-40(49)11-5-6-12-41(50)51/h1-4,7-10,13-20,34-35,39,42,48H,5-6,11-12,21-28H2,(H,44,49)(H,45,52)(H,50,51)
• InChIKey: WRYUKMRBSIQFKF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 146.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	6.63
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 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 3972680) is 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The InChIKey is WRYUKMRBSIQFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O7/c48-28-29-13-15-31(16-14-29)39-25-35(27-46-23-21-34(22-24-46)47-38-10-4-3-9-37(38)45-43(47)52)53-42(54-39)32-19-17-30(18-20-32)36-8-2-1-7-33(36)26-44-40(49)11-5-6-12-41(50)51/h1-4,7-10,13-20,34-35,39,42,48H,5-6,11-12,21-28H2,(H,44,49)(H,45,52)(H,50,51).

What are the key properties of 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 732.88 g/mol, XLogP of 6.63, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 3972680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).