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

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

6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 6698766) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

Compound Name	6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
PubChem CID	6698766
Molecular Formula	C32H45N3O5
Molecular Weight	551.73 g/mol
Exact Mass	551.34
IUPAC Name	6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
SMILES	CC(=O)NCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChI	InChI=1S/C32H45N3O5/c1-24(37)33-17-5-2-4-8-31(38)34-21-25-9-15-28(16-10-25)32-39-29(22-35-18-6-3-7-19-35)20-30(40-32)27-13-11-26(23-36)12-14-27/h9-16,29-30,32,36H,2-8,17-23H2,1H3,(H,33,37)(H,34,38)/t29-,30+,32+/m1/s1
InChIKey	OEXODRXIQIVALQ-JNGVYSEMSA-N
XLogP	4.52
TPSA	100.13 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 6698766) is 6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is OEXODRXIQIVALQ-JNGVYSEMSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-24(37)33-17-5-2-4-8-31(38)34-21-25-9-15-28(16-10-25)32-39-29(22-35-18-6-3-7-19-35)20-30(40-32)27-13-11-26(23-36)12-14-27/h9-16,29-30,32,36H,2-8,17-23H2,1H3,(H,33,37)(H,34,38)/t29-,30+,32+/m1/s1.

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

6-acetamido-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 551.73 g/mol, XLogP of 4.52, 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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6698766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).