3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

C28H29FN4O5S — CID 118170782

IUPAC3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2cc(C)c3c(nnn3C)c2F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C28H29FN4O5S/c1-16-9-10-19(21(13-25(34)35)22-11-17(2)28-27(26(22)29)30-31-32(28)4)12-20(16)15-33-14-18(3)38-23-7-5-6-8-24(23)39(33,36)37/h5-12,18,21H,13-15H2,1-4H3,(H,34,35)/t18-,21?/m1/s1
InChIKeyIMPTVJDGGVRIHR-ITUIMRKVSA-N
MW552.63 g/mol
LogP4.30
Rot. Bonds6

About 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 118170782) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID118170782
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2cc(C)c3c(nnn3C)c2F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C28H29FN4O5S/c1-16-9-10-19(21(13-25(34)35)22-11-17(2)28-27(26(22)29)30-31-32(28)4)12-20(16)15-33-14-18(3)38-23-7-5-6-8-24(23)39(33,36)37/h5-12,18,21H,13-15H2,1-4H3,(H,34,35)/t18-,21?/m1/s1
InChIKeyIMPTVJDGGVRIHR-ITUIMRKVSA-N
XLogP4.30
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 118170782) is 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2cc(C)c3c(nnn3C)c2F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is IMPTVJDGGVRIHR-ITUIMRKVSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-16-9-10-19(21(13-25(34)35)22-11-17(2)28-27(26(22)29)30-31-32(28)4)12-20(16)15-33-14-18(3)38-23-7-5-6-8-24(23)39(33,36)37/h5-12,18,21H,13-15H2,1-4H3,(H,34,35)/t18-,21?/m1/s1.
What are the key properties of 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 552.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118170782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).