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

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

6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 6693380) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

Compound Name	6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
PubChem CID	6693380
Molecular Formula	C31H43N3O6
Molecular Weight	553.70 g/mol
Exact Mass	553.32
IUPAC Name	6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
SMILES	CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCOCC3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChI	InChI=1S/C31H43N3O6/c1-23(36)32-14-4-2-3-5-30(37)33-20-24-6-12-27(13-7-24)31-39-28(21-34-15-17-38-18-16-34)19-29(40-31)26-10-8-25(22-35)9-11-26/h6-13,28-29,31,35H,2-5,14-22H2,1H3,(H,32,36)(H,33,37)/t28-,29+,31+/m0/s1
InChIKey	XPOUWEIILUYEIG-ILJQZKEFSA-N
XLogP	3.37
TPSA	109.36 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 6693380) is 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCOCC3)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-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The InChIKey is XPOUWEIILUYEIG-ILJQZKEFSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-23(36)32-14-4-2-3-5-30(37)33-20-24-6-12-27(13-7-24)31-39-28(21-34-15-17-38-18-16-34)19-29(40-31)26-10-8-25(22-35)9-11-26/h6-13,28-29,31,35H,2-5,14-22H2,1H3,(H,32,36)(H,33,37)/t28-,29+,31+/m0/s1.

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

6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 553.70 g/mol, XLogP of 3.37, 13 rotatable bonds, 3 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-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6693380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).