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

C28H27F3N4O5S — CID 118170597

IUPAC3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C(F)(F)F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C28H27F3N4O5S/c1-16-8-9-18(12-19(16)15-35-14-17(2)40-23-6-4-5-7-24(23)41(35,38)39)21(13-25(36)37)20-10-11-22-27(32-33-34(22)3)26(20)28(29,30)31/h4-12,17,21H,13-15H2,1-3H3,(H,36,37)/t17-,21?/m1/s1
InChIKeyUNBMJIHNTHTIKI-OQHSHRKDSA-N
MW588.61 g/mol
LogP4.87
Rot. Bonds6

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

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid (PubChem CID 118170597) has the molecular formula C28H27F3N4O5S and a molecular weight of 588.61 g/mol. Its IUPAC name is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid
PubChem CID118170597
Molecular FormulaC28H27F3N4O5S
Molecular Weight588.61 g/mol
Exact Mass588.17
IUPAC Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C(F)(F)F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C28H27F3N4O5S/c1-16-8-9-18(12-19(16)15-35-14-17(2)40-23-6-4-5-7-24(23)41(35,38)39)21(13-25(36)37)20-10-11-22-27(32-33-34(22)3)26(20)28(29,30)31/h4-12,17,21H,13-15H2,1-3H3,(H,36,37)/t17-,21?/m1/s1
InChIKeyUNBMJIHNTHTIKI-OQHSHRKDSA-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-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid (CID 118170597) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C(F)(F)F)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid?
The InChIKey is UNBMJIHNTHTIKI-OQHSHRKDSA-N. The full InChI is InChI=1S/C28H27F3N4O5S/c1-16-8-9-18(12-19(16)15-35-14-17(2)40-23-6-4-5-7-24(23)41(35,38)39)21(13-25(36)37)20-10-11-22-27(32-33-34(22)3)26(20)28(29,30)31/h4-12,17,21H,13-15H2,1-3H3,(H,36,37)/t17-,21?/m1/s1.
What are the key properties of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid?
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]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-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 118170597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).