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

C27H33FN4O5S — CID 122662499

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

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (PubChem CID 122662499) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
• PubChem CID: 122662499
• Molecular Formula: C27H33FN4O5S
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2CF)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C27H33FN4O5S/c1-3-24-18-32(38(35,36)26-8-6-5-7-25(26)37-24)16-22-13-19(9-10-21(22)15-28)20(14-27(33)34)11-12-23-17-31(4-2)30-29-23/h5-10,13,17,20,24H,3-4,11-12,14-16,18H2,1-2H3,(H,33,34)/t20?,24-/m1/s1
• InChIKey: JZIYPFBBGRXGON-PIFIWZBESA-N
• XLogP: 4.32
• 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	544.65
LogP ≤ 5	4.32
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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (CID 122662499) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(fluoromethyl)phenyl]-5-(1-ethyltriazol-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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2CF)S(=O)(=O)c2ccccc2O1.

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

The InChIKey is JZIYPFBBGRXGON-PIFIWZBESA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-3-24-18-32(38(35,36)26-8-6-5-7-25(26)37-24)16-22-13-19(9-10-21(22)15-28)20(14-27(33)34)11-12-23-17-31(4-2)30-29-23/h5-10,13,17,20,24H,3-4,11-12,14-16,18H2,1-2H3,(H,33,34)/t20?,24-/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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid has a molecular weight of 544.65 g/mol, XLogP of 4.32, 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-(fluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 122662499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).