6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide

C30H38N4O5S — CID 3428677

About 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 3428677) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 3428677
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CSc3nccn3C)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H38N4O5S/c1-21(36)31-14-5-3-4-9-28(37)33-25-8-6-7-24(17-25)29-38-26(20-40-30-32-15-16-34(30)2)18-27(39-29)23-12-10-22(19-35)11-13-23/h6-8,10-13,15-17,26-27,29,35H,3-5,9,14,18-20H2,1-2H3,(H,31,36)(H,33,37)
• InChIKey: VQCMEFHUTMVDQD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 3428677) is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CSc3nccn3C)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is VQCMEFHUTMVDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-21(36)31-14-5-3-4-9-28(37)33-25-8-6-7-24(17-25)29-38-26(20-40-30-32-15-16-34(30)2)18-27(39-29)23-12-10-22(19-35)11-13-23/h6-8,10-13,15-17,26-27,29,35H,3-5,9,14,18-20H2,1-2H3,(H,31,36)(H,33,37).

What are the key properties of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 566.72 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 3428677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).