5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

C38H38N2O6S2 — CID 4173547

About 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 4173547) has the molecular formula C38H38N2O6S2 and a molecular weight of 682.86 g/mol. Its IUPAC name is 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 4173547
• Molecular Formula: C38H38N2O6S2
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.22
• IUPAC Name: 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: CC1C(CSc2nc3ccccc3s2)OC(c2ccc(-c3ccccc3CNC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C38H38N2O6S2/c1-24-32(23-47-38-40-31-9-4-5-10-33(31)48-38)45-37(46-36(24)27-15-13-25(22-41)14-16-27)28-19-17-26(18-20-28)30-8-3-2-7-29(30)21-39-34(42)11-6-12-35(43)44/h2-5,7-10,13-20,24,32,36-37,41H,6,11-12,21-23H2,1H3,(H,39,42)(H,43,44)
• InChIKey: QSBOFZPRDQBAEY-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 4173547) is 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is CC1C(CSc2nc3ccccc3s2)OC(c2ccc(-c3ccccc3CNC(=O)CCCC(=O)O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The InChIKey is QSBOFZPRDQBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O6S2/c1-24-32(23-47-38-40-31-9-4-5-10-33(31)48-38)45-37(46-36(24)27-15-13-25(22-41)14-16-27)28-19-17-26(18-20-28)30-8-3-2-7-29(30)21-39-34(42)11-6-12-35(43)44/h2-5,7-10,13-20,24,32,36-37,41H,6,11-12,21-23H2,1H3,(H,39,42)(H,43,44).

What are the key properties of 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 682.86 g/mol, XLogP of 7.91, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 4173547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).