3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid

C28H29FN4O5S — CID 118169891

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)ccc2F)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H29FN4O5S/c1-4-20-16-33(39(36,37)26-8-6-5-7-25(26)38-20)15-19-13-18(9-11-23(19)29)22(14-27(34)35)21-10-12-24-28(17(21)2)30-31-32(24)3/h5-13,20,22H,4,14-16H2,1-3H3,(H,34,35)
InChIKeyFOUDITGFIOIXRN-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.38
Rot. Bonds7

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid (PubChem CID 118169891) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid
PubChem CID118169891
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)ccc2F)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H29FN4O5S/c1-4-20-16-33(39(36,37)26-8-6-5-7-25(26)38-20)15-19-13-18(9-11-23(19)29)22(14-27(34)35)21-10-12-24-28(17(21)2)30-31-32(24)3/h5-13,20,22H,4,14-16H2,1-3H3,(H,34,35)
InChIKeyFOUDITGFIOIXRN-UHFFFAOYSA-N
XLogP4.38
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid (CID 118169891) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid is CCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)ccc2F)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid?
The InChIKey is FOUDITGFIOIXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-4-20-16-33(39(36,37)26-8-6-5-7-25(26)38-20)15-19-13-18(9-11-23(19)29)22(14-27(34)35)21-10-12-24-28(17(21)2)30-31-32(24)3/h5-13,20,22H,4,14-16H2,1-3H3,(H,34,35).
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid has a molecular weight of 552.63 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 118169891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).