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

C31H43N3O5 — CID 6693050

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

6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 6693050) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• PubChem CID: 6693050
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• SMILES: C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCCNC(C)=O)cc2)O1
• InChI: InChI=1S/C31H43N3O5/c1-4-18-34(3)21-28-19-29(26-13-11-25(22-35)12-14-26)39-31(38-28)27-15-9-24(10-16-27)20-33-30(37)8-6-5-7-17-32-23(2)36/h4,9-16,28-29,31,35H,1,5-8,17-22H2,2-3H3,(H,32,36)(H,33,37)/t28-,29+,31+/m0/s1
• InChIKey: ZHSMJCDIHWGTRS-ILJQZKEFSA-N
• XLogP: 4.15
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 6693050) is 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-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-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCCNC(C)=O)cc2)O1.

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

The InChIKey is ZHSMJCDIHWGTRS-ILJQZKEFSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-4-18-34(3)21-28-19-29(26-13-11-25(22-35)12-14-26)39-31(38-28)27-15-9-24(10-16-27)20-33-30(37)8-6-5-7-17-32-23(2)36/h4,9-16,28-29,31,35H,1,5-8,17-22H2,2-3H3,(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-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

6-acetamido-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 537.70 g/mol, XLogP of 4.15, 15 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,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6693050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).