7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid

C33H46N2O6 — CID 6673004

About 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid

7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 6673004) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 6673004
• Molecular Formula: C33H46N2O6
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.34
• IUPAC Name: 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H46N2O6/c36-24-26-13-15-27(16-14-26)30-21-29(23-35-19-7-2-1-3-8-20-35)40-33(41-30)28-17-11-25(12-18-28)22-34-31(37)9-5-4-6-10-32(38)39/h11-18,29-30,33,36H,1-10,19-24H2,(H,34,37)(H,38,39)/t29-,30+,33+/m1/s1
• InChIKey: MHWNTHAWOGTKCX-ROCBYOHGSA-N
• XLogP: 5.64
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid (CID 6673004) is 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

The InChIKey is MHWNTHAWOGTKCX-ROCBYOHGSA-N. The full InChI is InChI=1S/C33H46N2O6/c36-24-26-13-15-27(16-14-26)30-21-29(23-35-19-7-2-1-3-8-20-35)40-33(41-30)28-17-11-25(12-18-28)22-34-31(37)9-5-4-6-10-32(38)39/h11-18,29-30,33,36H,1-10,19-24H2,(H,34,37)(H,38,39)/t29-,30+,33+/m1/s1.

What are the key properties of 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid?

7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 566.74 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 6673004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).