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)-2-methylpentanoic acid

C28H36N4O5S — CID 118170028

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)-2-methylpentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H36N4O5S/c1-5-24-18-32(38(35,36)27-10-8-7-9-26(27)37-24)16-22-15-21(12-11-19(22)3)25(20(4)28(33)34)14-13-23-17-31(6-2)30-29-23/h7-12,15,17,20,24-25H,5-6,13-14,16,18H2,1-4H3,(H,33,34)/t20?,24-,25?/m1/s1
InChIKeyIDANVQJFZXIQGM-FMGHMSBISA-N
MW540.69 g/mol
LogP4.41
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)-2-methylpentanoic 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)-2-methylpentanoic acid (PubChem CID 118170028) 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)-2-methylpentanoic 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)-2-methylpentanoic acid
PubChem CID118170028
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)-2-methylpentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H36N4O5S/c1-5-24-18-32(38(35,36)27-10-8-7-9-26(27)37-24)16-22-15-21(12-11-19(22)3)25(20(4)28(33)34)14-13-23-17-31(6-2)30-29-23/h7-12,15,17,20,24-25H,5-6,13-14,16,18H2,1-4H3,(H,33,34)/t20?,24-,25?/m1/s1
InChIKeyIDANVQJFZXIQGM-FMGHMSBISA-N
XLogP4.41
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 ≤ 54.41
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)-2-methylpentanoic 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)-2-methylpentanoic 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)-2-methylpentanoic acid (CID 118170028) 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)-2-methylpentanoic 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)-2-methylpentanoic 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)-2-methylpentanoic acid is CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)C(C)C(=O)O)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)-2-methylpentanoic acid?
The InChIKey is IDANVQJFZXIQGM-FMGHMSBISA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-5-24-18-32(38(35,36)27-10-8-7-9-26(27)37-24)16-22-15-21(12-11-19(22)3)25(20(4)28(33)34)14-13-23-17-31(6-2)30-29-23/h7-12,15,17,20,24-25H,5-6,13-14,16,18H2,1-4H3,(H,33,34)/t20?,24-,25?/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)-2-methylpentanoic 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)-2-methylpentanoic acid has a molecular weight of 540.69 g/mol, XLogP of 4.41, 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)-2-methylpentanoic acid is sourced from PubChem (CID 118170028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).