3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid

C28H38N4O5S — CID 122653226

About 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (PubChem CID 122653226) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
• PubChem CID: 122653226
• Molecular Formula: C28H38N4O5S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.26
• IUPAC Name: 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
• SMILES: CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ccccc4S3(O)O)c2)nn1
• InChI: InChI=1S/C28H38N4O5S/c1-4-14-31-18-24(29-30-31)13-12-22(16-28(33)34)21-11-10-20(3)23(15-21)17-32-19-25(5-2)37-26-8-6-7-9-27(26)38(32,35)36/h6-11,15,18,22,25,35-36H,4-5,12-14,16-17,19H2,1-3H3,(H,33,34)
• InChIKey: AMWWAGPYIOTNIM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (CID 122653226) is 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.

What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The canonical SMILES for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ccccc4S3(O)O)c2)nn1.

What is the InChIKey of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The InChIKey is AMWWAGPYIOTNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-4-14-31-18-24(29-30-31)13-12-22(16-28(33)34)21-11-10-20(3)23(15-21)17-32-19-25(5-2)37-26-8-6-7-9-27(26)38(32,35)36/h6-11,15,18,22,25,35-36H,4-5,12-14,16-17,19H2,1-3H3,(H,33,34).

What are the key properties of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid has a molecular weight of 542.70 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 122653226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).