3-(1-ethyl-4-methylbenzotriazol-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

C29H29F3N4O5S — CID 118170392

IUPAC3-(1-ethyl-4-methylbenzotriazol-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
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C(F)(F)F)c(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c3)ccc21
InChIInChI=1S/C29H29F3N4O5S/c1-4-36-24-12-10-21(18(3)28(24)33-34-36)22(14-27(37)38)19-9-11-23(29(30,31)32)20(13-19)16-35-15-17(2)41-25-7-5-6-8-26(25)42(35,39)40/h5-13,17,22H,4,14-16H2,1-3H3,(H,37,38)/t17-,22?/m1/s1
InChIKeyUYHZTQMYFLSOSC-PLEWWHCXSA-N
MW602.64 g/mol
LogP5.36
Rot. Bonds7

About 3-(1-ethyl-4-methylbenzotriazol-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-ethyl-4-methylbenzotriazol-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 118170392) has the molecular formula C29H29F3N4O5S and a molecular weight of 602.64 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-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-ethyl-4-methylbenzotriazol-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 CID118170392
Molecular FormulaC29H29F3N4O5S
Molecular Weight602.64 g/mol
Exact Mass602.18
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-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
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C(F)(F)F)c(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c3)ccc21
InChIInChI=1S/C29H29F3N4O5S/c1-4-36-24-12-10-21(18(3)28(24)33-34-36)22(14-27(37)38)19-9-11-23(29(30,31)32)20(13-19)16-35-15-17(2)41-25-7-5-6-8-26(25)42(35,39)40/h5-13,17,22H,4,14-16H2,1-3H3,(H,37,38)/t17-,22?/m1/s1
InChIKeyUYHZTQMYFLSOSC-PLEWWHCXSA-N
XLogP5.36
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1-ethyl-4-methylbenzotriazol-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-ethyl-4-methylbenzotriazol-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-ethyl-4-methylbenzotriazol-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 118170392) is 3-(1-ethyl-4-methylbenzotriazol-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-ethyl-4-methylbenzotriazol-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-ethyl-4-methylbenzotriazol-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 CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C(F)(F)F)c(CN4C[C@@H](C)Oc5ccccc5S4(=O)=O)c3)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-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 UYHZTQMYFLSOSC-PLEWWHCXSA-N. The full InChI is InChI=1S/C29H29F3N4O5S/c1-4-36-24-12-10-21(18(3)28(24)33-34-36)22(14-27(37)38)19-9-11-23(29(30,31)32)20(13-19)16-35-15-17(2)41-25-7-5-6-8-26(25)42(35,39)40/h5-13,17,22H,4,14-16H2,1-3H3,(H,37,38)/t17-,22?/m1/s1.
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-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-ethyl-4-methylbenzotriazol-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 602.64 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-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 118170392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).