7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

C27H33N5O6S — CID 5041974

About 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid

7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 5041974) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 5041974
• Molecular Formula: C27H33N5O6S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCC(=O)O)c2)O1
• InChI: InChI=1S/C27H33N5O6S/c1-32-27(29-30-31-32)39-17-22-15-23(19-12-10-18(16-33)11-13-19)38-26(37-22)20-6-5-7-21(14-20)28-24(34)8-3-2-4-9-25(35)36/h5-7,10-14,22-23,26,33H,2-4,8-9,15-17H2,1H3,(H,28,34)(H,35,36)
• InChIKey: HDBFCEQCGAJWBM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 148.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.01
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 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 5041974) is 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCC(=O)O)c2)O1.

What is the InChIKey of 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The InChIKey is HDBFCEQCGAJWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-32-27(29-30-31-32)39-17-22-15-23(19-12-10-18(16-33)11-13-19)38-26(37-22)20-6-5-7-21(14-20)28-24(34)8-3-2-4-9-25(35)36/h5-7,10-14,22-23,26,33H,2-4,8-9,15-17H2,1H3,(H,28,34)(H,35,36).

What are the key properties of 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 555.66 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 5041974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).