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

C28H27F3N4O5S — CID 118170742

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C28H27F3N4O5S/c1-16-14-35(41(38,39)25-7-5-4-6-24(25)40-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(36)37)20-9-11-23-27(17(20)2)32-33-34(23)3/h4-12,16,21H,13-15H2,1-3H3,(H,36,37)/t16-,21?/m1/s1
InChIKeyKJTROJDEHGPKAA-UJONTBEJSA-N
MW588.61 g/mol
LogP4.87
Rot. Bonds6

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

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 118170742) has the molecular formula C28H27F3N4O5S and a molecular weight of 588.61 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID118170742
Molecular FormulaC28H27F3N4O5S
Molecular Weight588.61 g/mol
Exact Mass588.17
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C28H27F3N4O5S/c1-16-14-35(41(38,39)25-7-5-4-6-24(25)40-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(36)37)20-9-11-23-27(17(20)2)32-33-34(23)3/h4-12,16,21H,13-15H2,1-3H3,(H,36,37)/t16-,21?/m1/s1
InChIKeyKJTROJDEHGPKAA-UJONTBEJSA-N
XLogP4.87
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]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-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid (CID 118170742) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid is Cc1c(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KJTROJDEHGPKAA-UJONTBEJSA-N. The full InChI is InChI=1S/C28H27F3N4O5S/c1-16-14-35(41(38,39)25-7-5-4-6-24(25)40-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(36)37)20-9-11-23-27(17(20)2)32-33-34(23)3/h4-12,16,21H,13-15H2,1-3H3,(H,36,37)/t16-,21?/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 588.61 g/mol, XLogP of 4.87, 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)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 118170742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).