6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

C31H33N5O6S — CID 4002901

About 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 4002901) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• PubChem CID: 4002901
• Molecular Formula: C31H33N5O6S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.22
• IUPAC Name: 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)Nc1cccc(C2OC(CSc3nnnn3-c3ccccc3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H33N5O6S/c37-19-21-13-15-22(16-14-21)27-18-26(20-43-31-33-34-35-36(31)25-9-2-1-3-10-25)41-30(42-27)23-7-6-8-24(17-23)32-28(38)11-4-5-12-29(39)40/h1-3,6-10,13-17,26-27,30,37H,4-5,11-12,18-20H2,(H,32,38)(H,39,40)
• InChIKey: FLSBDOCQWJKGFS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 148.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The IUPAC name of 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 4002901) is 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The canonical SMILES for 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1cccc(C2OC(CSc3nnnn3-c3ccccc3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The InChIKey is FLSBDOCQWJKGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6S/c37-19-21-13-15-22(16-14-21)27-18-26(20-43-31-33-34-35-36(31)25-9-2-1-3-10-25)41-30(42-27)23-7-6-8-24(17-23)32-28(38)11-4-5-12-29(39)40/h1-3,6-10,13-17,26-27,30,37H,4-5,11-12,18-20H2,(H,32,38)(H,39,40).

What are the key properties of 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 603.70 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 4002901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).