3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid

C28H36N4O5S — CID 118169840

IUPAC3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)CC(C)c3cn(CC)nn3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H36N4O5S/c1-5-24-17-32(38(35,36)27-10-8-7-9-26(27)37-24)16-23-14-21(12-11-19(23)3)22(15-28(33)34)13-20(4)25-18-31(6-2)30-29-25/h7-12,14,18,20,22,24H,5-6,13,15-17H2,1-4H3,(H,33,34)/t20?,22?,24-/m1/s1
InChIKeyBKKIQOWFHQPZEE-LLAFXHEGSA-N
MW540.69 g/mol
LogP4.72
Rot. Bonds10

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid (PubChem CID 118169840) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid
PubChem CID118169840
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)CC(C)c3cn(CC)nn3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H36N4O5S/c1-5-24-17-32(38(35,36)27-10-8-7-9-26(27)37-24)16-23-14-21(12-11-19(23)3)22(15-28(33)34)13-20(4)25-18-31(6-2)30-29-25/h7-12,14,18,20,22,24H,5-6,13,15-17H2,1-4H3,(H,33,34)/t20?,22?,24-/m1/s1
InChIKeyBKKIQOWFHQPZEE-LLAFXHEGSA-N
XLogP4.72
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid?
The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid (CID 118169840) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid?
The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)CC(C)c3cn(CC)nn3)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid?
The InChIKey is BKKIQOWFHQPZEE-LLAFXHEGSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-5-24-17-32(38(35,36)27-10-8-7-9-26(27)37-24)16-23-14-21(12-11-19(23)3)22(15-28(33)34)13-20(4)25-18-31(6-2)30-29-25/h7-12,14,18,20,22,24H,5-6,13,15-17H2,1-4H3,(H,33,34)/t20?,22?,24-/m1/s1.
What are the key properties of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid?
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid has a molecular weight of 540.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)hexanoic acid is sourced from PubChem (CID 118169840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).