8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

C31H42N2O7 — CID 3460992

About 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 3460992) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 3460992
• Molecular Formula: C31H42N2O7
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.30
• IUPAC Name: 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H42N2O7/c34-21-23-9-11-24(12-10-23)28-17-27(20-33-16-15-26(35)19-33)39-31(40-28)25-13-7-22(8-14-25)18-32-29(36)5-3-1-2-4-6-30(37)38/h7-14,26-28,31,34-35H,1-6,15-21H2,(H,32,36)(H,37,38)
• InChIKey: APXPTDMDAVXSJX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
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 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (CID 3460992) is 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NCc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is APXPTDMDAVXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O7/c34-21-23-9-11-24(12-10-23)28-17-27(20-33-16-15-26(35)19-33)39-31(40-28)25-13-7-22(8-14-25)18-32-29(36)5-3-1-2-4-6-30(37)38/h7-14,26-28,31,34-35H,1-6,15-21H2,(H,32,36)(H,37,38).

What are the key properties of 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 554.68 g/mol, XLogP of 3.83, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 3460992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).