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

C30H40N2O6 — CID 6676025

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

6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6676025) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 6676025
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H40N2O6/c33-21-23-10-12-24(13-11-23)27-18-26(20-32-16-4-1-5-17-32)37-30(38-27)25-14-8-22(9-15-25)19-31-28(34)6-2-3-7-29(35)36/h8-15,26-27,30,33H,1-7,16-21H2,(H,31,34)(H,35,36)/t26-,27+,30+/m0/s1
• InChIKey: CIMKUUWMXXSSBJ-PVTPYKNESA-N
• XLogP: 4.47
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.47
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 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid (CID 6676025) is 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is CIMKUUWMXXSSBJ-PVTPYKNESA-N. The full InChI is InChI=1S/C30H40N2O6/c33-21-23-10-12-24(13-11-23)27-18-26(20-32-16-4-1-5-17-32)37-30(38-27)25-14-8-22(9-15-25)19-31-28(34)6-2-3-7-29(35)36/h8-15,26-27,30,33H,1-7,16-21H2,(H,31,34)(H,35,36)/t26-,27+,30+/m0/s1.

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

6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 524.66 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6676025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).