6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

C31H32N2O6S2 — CID 6674645

About 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 6674645) has the molecular formula C31H32N2O6S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• PubChem CID: 6674645
• Molecular Formula: C31H32N2O6S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.17
• IUPAC Name: 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H32N2O6S2/c34-18-20-9-11-21(12-10-20)26-17-24(19-40-31-33-25-5-1-2-6-27(25)41-31)38-30(39-26)22-13-15-23(16-14-22)32-28(35)7-3-4-8-29(36)37/h1-2,5-6,9-16,24,26,30,34H,3-4,7-8,17-19H2,(H,32,35)(H,36,37)/t24-,26+,30+/m1/s1
• InChIKey: FHRPEBIXONMKTB-QVNGGLPSSA-N
• XLogP: 6.71
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.71
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-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The IUPAC name of 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 6674645) is 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The canonical SMILES for 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The InChIKey is FHRPEBIXONMKTB-QVNGGLPSSA-N. The full InChI is InChI=1S/C31H32N2O6S2/c34-18-20-9-11-21(12-10-20)26-17-24(19-40-31-33-25-5-1-2-6-27(25)41-31)38-30(39-26)22-13-15-23(16-14-22)32-28(35)7-3-4-8-29(36)37/h1-2,5-6,9-16,24,26,30,34H,3-4,7-8,17-19H2,(H,32,35)(H,36,37)/t24-,26+,30+/m1/s1.

What are the key properties of 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 592.74 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 6674645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).