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

C40H42N2O6S2 — CID 6678275

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

8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 6678275) has the molecular formula C40H42N2O6S2 and a molecular weight of 710.92 g/mol. Its IUPAC name is 8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 6678275
• Molecular Formula: C40H42N2O6S2
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.25
• IUPAC Name: 8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4nc5ccccc5s4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H42N2O6S2/c43-25-27-14-16-30(17-15-27)35-23-33(26-49-40-42-34-10-5-6-11-36(34)50-40)47-39(48-35)31-20-18-29(19-21-31)32-9-7-8-28(22-32)24-41-37(44)12-3-1-2-4-13-38(45)46/h5-11,14-22,33,35,39,43H,1-4,12-13,23-26H2,(H,41,44)(H,45,46)/t33-,35+,39+/m0/s1
• InChIKey: ZYNRVPDPPDKKIB-FTMWVPAESA-N
• XLogP: 8.83
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	8.83
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-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (CID 6678275) is 8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

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

The canonical SMILES for 8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4nc5ccccc5s4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is ZYNRVPDPPDKKIB-FTMWVPAESA-N. The full InChI is InChI=1S/C40H42N2O6S2/c43-25-27-14-16-30(17-15-27)35-23-33(26-49-40-42-34-10-5-6-11-36(34)50-40)47-39(48-35)31-20-18-29(19-21-31)32-9-7-8-28(22-32)24-41-37(44)12-3-1-2-4-13-38(45)46/h5-11,14-22,33,35,39,43H,1-4,12-13,23-26H2,(H,41,44)(H,45,46)/t33-,35+,39+/m0/s1.

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

8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 710.92 g/mol, XLogP of 8.83, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[4-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 6678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).