6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide

C33H38N6O6S — CID 4550159

About 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 4550159) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 4550159
• Molecular Formula: C33H38N6O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C33H38N6O6S/c1-22(41)34-17-4-2-3-8-31(43)35-26-7-5-6-25(18-26)32-44-29(19-30(45-32)24-11-9-23(20-40)10-12-24)21-46-33-36-37-38-39(33)27-13-15-28(42)16-14-27/h5-7,9-16,18,29-30,32,40,42H,2-4,8,17,19-21H2,1H3,(H,34,41)(H,35,43)
• InChIKey: BHQIQIJJESTNDF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 160.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 4550159) is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-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-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is BHQIQIJJESTNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-22(41)34-17-4-2-3-8-31(43)35-26-7-5-6-25(18-26)32-44-29(19-30(45-32)24-11-9-23(20-40)10-12-24)21-46-33-36-37-38-39(33)27-13-15-28(42)16-14-27/h5-7,9-16,18,29-30,32,40,42H,2-4,8,17,19-21H2,1H3,(H,34,41)(H,35,43).

What are the key properties of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 646.77 g/mol, XLogP of 4.83, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 4550159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).