3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

C28H29FN4O5S — CID 118170032

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@@H](C)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C28H29FN4O5S/c1-16-8-9-19(22(13-26(34)35)21-10-11-24-27(18(21)3)30-31-32(24)4)12-20(16)15-33-14-17(2)38-25-7-5-6-23(29)28(25)39(33,36)37/h5-12,17,22H,13-15H2,1-4H3,(H,34,35)/t17-,22?/m1/s1
InChIKeyJKDFOYSIKNRLTR-PLEWWHCXSA-N
MW552.63 g/mol
LogP4.30
Rot. Bonds6

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 118170032) 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-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID118170032
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@@H](C)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C28H29FN4O5S/c1-16-8-9-19(22(13-26(34)35)21-10-11-24-27(18(21)3)30-31-32(24)4)12-20(16)15-33-14-17(2)38-25-7-5-6-23(29)28(25)39(33,36)37/h5-12,17,22H,13-15H2,1-4H3,(H,34,35)/t17-,22?/m1/s1
InChIKeyJKDFOYSIKNRLTR-PLEWWHCXSA-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-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

KI-696
CID 118170767
US10144731, Example 57
CID 118169882
KI696 isomer
CID 118169940
US10144731, Example 14
CID 118170010
US10144731, Example 145
CID 118170044
US10144731, Example 13
CID 118170387
US10144731, Example 62
CID 118170433
US10144731, Example 1
CID 118188783
US10144731, Example 5
CID 122653346
US10144731, Example 4
CID 122653376
US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 118170032) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@@H](C)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is JKDFOYSIKNRLTR-PLEWWHCXSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-16-8-9-19(22(13-26(34)35)21-10-11-24-27(18(21)3)30-31-32(24)4)12-20(16)15-33-14-17(2)38-25-7-5-6-23(29)28(25)39(33,36)37/h5-12,17,22H,13-15H2,1-4H3,(H,34,35)/t17-,22?/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]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-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-9-fluoro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 118170032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).