6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide

C30H41N3O6 — CID 6706304

About 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 6706304) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 6706304
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H41N3O6/c1-21(35)31-15-4-2-3-5-29(37)32-25-12-10-24(11-13-25)30-38-27(19-33-16-14-26(36)18-33)17-28(39-30)23-8-6-22(20-34)7-9-23/h6-13,26-28,30,34,36H,2-5,14-20H2,1H3,(H,31,35)(H,32,37)/t26-,27-,28+,30+/m0/s1
• InChIKey: PPHXRKNFMFXYCL-XIYUWPQBSA-N
• XLogP: 3.43
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.43
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 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 6706304) is 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is PPHXRKNFMFXYCL-XIYUWPQBSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-21(35)31-15-4-2-3-5-29(37)32-25-12-10-24(11-13-25)30-38-27(19-33-16-14-26(36)18-33)17-28(39-30)23-8-6-22(20-34)7-9-23/h6-13,26-28,30,34,36H,2-5,14-20H2,1H3,(H,31,35)(H,32,37)/t26-,27-,28+,30+/m0/s1.

What are the key properties of 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 539.67 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 6706304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).