8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

C33H36N2O6S2 — CID 6674639

About 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (PubChem CID 6674639) has the molecular formula C33H36N2O6S2 and a molecular weight of 620.79 g/mol. Its IUPAC name is 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• PubChem CID: 6674639
• Molecular Formula: C33H36N2O6S2
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.20
• IUPAC Name: 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C33H36N2O6S2/c36-20-22-14-16-23(17-15-22)28-19-26(21-42-33-35-27-10-5-6-11-29(27)43-33)40-32(41-28)24-8-7-9-25(18-24)34-30(37)12-3-1-2-4-13-31(38)39/h5-11,14-18,26,28,32,36H,1-4,12-13,19-21H2,(H,34,37)(H,38,39)/t26-,28+,32+/m1/s1
• InChIKey: CPJUPSFHKGVVCO-LNGZGTQPSA-N
• XLogP: 7.49
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.49
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 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The IUPAC name of 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (CID 6674639) is 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The canonical SMILES for 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The InChIKey is CPJUPSFHKGVVCO-LNGZGTQPSA-N. The full InChI is InChI=1S/C33H36N2O6S2/c36-20-22-14-16-23(17-15-22)28-19-26(21-42-33-35-27-10-5-6-11-29(27)43-33)40-32(41-28)24-8-7-9-25(18-24)34-30(37)12-3-1-2-4-13-31(38)39/h5-11,14-18,26,28,32,36H,1-4,12-13,19-21H2,(H,34,37)(H,38,39)/t26-,28+,32+/m1/s1.

What are the key properties of 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid has a molecular weight of 620.79 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 6674639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).