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

C37H47N3O6 — CID 6698898

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

6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 6698898) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 6698898
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: 6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C37H47N3O6/c1-27(42)38-17-4-2-3-8-36(43)39-24-29-6-5-7-33(22-29)30-13-15-32(16-14-30)37-45-34(25-40-18-20-44-21-19-40)23-35(46-37)31-11-9-28(26-41)10-12-31/h5-7,9-16,22,34-35,37,41H,2-4,8,17-21,23-26H2,1H3,(H,38,42)(H,39,43)/t34-,35+,37+/m1/s1
• InChIKey: IUOLITFUTXMWLN-FZRAEROJSA-N
• XLogP: 5.04
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
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-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 6698898) is 6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is IUOLITFUTXMWLN-FZRAEROJSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-27(42)38-17-4-2-3-8-36(43)39-24-29-6-5-7-33(22-29)30-13-15-32(16-14-30)37-45-34(25-40-18-20-44-21-19-40)23-35(46-37)31-11-9-28(26-41)10-12-31/h5-7,9-16,22,34-35,37,41H,2-4,8,17-21,23-26H2,1H3,(H,38,42)(H,39,43)/t34-,35+,37+/m1/s1.

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

6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 629.80 g/mol, XLogP of 5.04, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6698898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).