3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid

C28H36N4O5S — CID 118170142

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (PubChem CID 118170142) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
• PubChem CID: 118170142
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
• SMILES: CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)nn1
• InChI: InChI=1S/C28H36N4O5S/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/h6-11,15,18,22,25H,4-5,12-14,16-17,19H2,1-3H3,(H,33,34)/t22?,25-/m1/s1
• InChIKey: FGASSPDBSDOEPX-NRWPOFLRSA-N
• XLogP: 4.55
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid (CID 118170142) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid.

What is the SMILES notation for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)nn1.

What is the InChIKey of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

The InChIKey is FGASSPDBSDOEPX-NRWPOFLRSA-N. The full InChI is InChI=1S/C28H36N4O5S/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/h6-11,15,18,22,25H,4-5,12-14,16-17,19H2,1-3H3,(H,33,34)/t22?,25-/m1/s1.

What are the key properties of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid?

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid has a molecular weight of 540.69 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118170142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).