6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide

C35H51N3O5 — CID 6682711

About 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide

6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 6682711) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• PubChem CID: 6682711
• Molecular Formula: C35H51N3O5
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.38
• IUPAC Name: 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCCCCCC3)[C@H](C)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C35H51N3O5/c1-26-32(24-38-21-9-4-3-5-10-22-38)42-35(43-34(26)30-16-14-29(25-39)15-17-30)31-18-12-28(13-19-31)23-37-33(41)11-7-6-8-20-36-27(2)40/h12-19,26,32,34-35,39H,3-11,20-25H2,1-2H3,(H,36,40)(H,37,41)/t26-,32+,34+,35+/m0/s1
• InChIKey: XNLGQWDZOCWNHB-YFEKPHGUSA-N
• XLogP: 5.55
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	5.55
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-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 6682711) is 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCCCCCC3)[C@H](C)[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The InChIKey is XNLGQWDZOCWNHB-YFEKPHGUSA-N. The full InChI is InChI=1S/C35H51N3O5/c1-26-32(24-38-21-9-4-3-5-10-22-38)42-35(43-34(26)30-16-14-29(25-39)15-17-30)31-18-12-28(13-19-31)23-37-33(41)11-7-6-8-20-36-27(2)40/h12-19,26,32,34-35,39H,3-11,20-25H2,1-2H3,(H,36,40)(H,37,41)/t26-,32+,34+,35+/m0/s1.

What are the key properties of 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 593.81 g/mol, XLogP of 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6682711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).