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

C38H38N2O6S2 — CID 6678293

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

6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6678293) has the molecular formula C38H38N2O6S2 and a molecular weight of 682.86 g/mol. Its IUPAC name is 6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 6678293
• Molecular Formula: C38H38N2O6S2
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.22
• IUPAC Name: 6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nc5ccccc5s4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C38H38N2O6S2/c41-23-25-15-17-27(18-16-25)33-21-31(24-47-38-40-32-11-1-2-12-34(32)48-38)45-37(46-33)30-10-6-9-29(20-30)28-8-5-7-26(19-28)22-39-35(42)13-3-4-14-36(43)44/h1-2,5-12,15-20,31,33,37,41H,3-4,13-14,21-24H2,(H,39,42)(H,43,44)/t31-,33+,37+/m0/s1
• InChIKey: IDSTWSBLYLSUSC-HICSEYKMSA-N
• XLogP: 8.05
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	8.05
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-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 6678293) is 6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nc5ccccc5s4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is IDSTWSBLYLSUSC-HICSEYKMSA-N. The full InChI is InChI=1S/C38H38N2O6S2/c41-23-25-15-17-27(18-16-25)33-21-31(24-47-38-40-32-11-1-2-12-34(32)48-38)45-37(46-33)30-10-6-9-29(20-30)28-8-5-7-26(19-28)22-39-35(42)13-3-4-14-36(43)44/h1-2,5-12,15-20,31,33,37,41H,3-4,13-14,21-24H2,(H,39,42)(H,43,44)/t31-,33+,37+/m0/s1.

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

6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 682.86 g/mol, XLogP of 8.05, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6678293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).