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

C36H47N3O6 — CID 6706871

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

6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 6706871) has the molecular formula C36H47N3O6 and a molecular weight of 617.79 g/mol. Its IUPAC name is 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 6706871
• Molecular Formula: C36H47N3O6
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.35
• IUPAC Name: 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN(C)[C@H](C)[C@@H](O)c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H47N3O6/c1-25(35(43)29-10-6-4-7-11-29)39(3)23-32-22-33(28-15-13-27(24-40)14-16-28)45-36(44-32)30-17-19-31(20-18-30)38-34(42)12-8-5-9-21-37-26(2)41/h4,6-7,10-11,13-20,25,32-33,35-36,40,43H,5,8-9,12,21-24H2,1-3H3,(H,37,41)(H,38,42)/t25-,32+,33-,35-,36-/m1/s1
• InChIKey: GXIJPQIDSJLRJM-WFNYLTINSA-N
• XLogP: 5.41
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	5.41
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-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 6706871) is 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]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-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN(C)[C@H](C)[C@@H](O)c3ccccc3)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-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is GXIJPQIDSJLRJM-WFNYLTINSA-N. The full InChI is InChI=1S/C36H47N3O6/c1-25(35(43)29-10-6-4-7-11-29)39(3)23-32-22-33(28-15-13-27(24-40)14-16-28)45-36(44-32)30-17-19-31(20-18-30)38-34(42)12-8-5-9-21-37-26(2)41/h4,6-7,10-11,13-20,25,32-33,35-36,40,43H,5,8-9,12,21-24H2,1-3H3,(H,37,41)(H,38,42)/t25-,32+,33-,35-,36-/m1/s1.

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

6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 617.79 g/mol, XLogP of 5.41, 15 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-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 6706871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).