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

C39H50ClN3O6 — CID 6692362

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

6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 6692362) has the molecular formula C39H50ClN3O6 and a molecular weight of 692.30 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• PubChem CID: 6692362
• Molecular Formula: C39H50ClN3O6
• Molecular Weight: 692.30 g/mol
• Exact Mass: 691.34
• IUPAC Name: 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)O2)cc1
• InChI: InChI=1S/C39H50ClN3O6/c1-27-35(25-43-22-19-39(47,20-23-43)33-15-17-34(40)18-16-33)48-38(49-37(27)31-11-9-30(26-44)10-12-31)32-13-7-29(8-14-32)24-42-36(46)6-4-3-5-21-41-28(2)45/h7-18,27,35,37-38,44,47H,3-6,19-26H2,1-2H3,(H,41,45)(H,42,46)/t27-,35+,37?,38+/m1/s1
• InChIKey: HMUHBRACCVAZNT-WYPJPBFVSA-N
• XLogP: 5.92
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.30
LogP ≤ 5	5.92
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-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 6692362) is 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)O2)cc1.

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

The InChIKey is HMUHBRACCVAZNT-WYPJPBFVSA-N. The full InChI is InChI=1S/C39H50ClN3O6/c1-27-35(25-43-22-19-39(47,20-23-43)33-15-17-34(40)18-16-33)48-38(49-37(27)31-11-9-30(26-44)10-12-31)32-13-7-29(8-14-32)24-42-36(46)6-4-3-5-21-41-28(2)45/h7-18,27,35,37-38,44,47H,3-6,19-26H2,1-2H3,(H,41,45)(H,42,46)/t27-,35+,37?,38+/m1/s1.

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

6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 692.30 g/mol, XLogP of 5.92, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6692362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).