3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

C26H33N5O5S — CID 118188834

IUPAC3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C26H33N5O5S/c1-4-23-17-31(37(34,35)24-7-6-12-27-26(24)36-23)15-21-13-19(9-8-18(21)3)20(14-25(32)33)10-11-22-16-30(5-2)29-28-22/h6-9,12-13,16,20,23H,4-5,10-11,14-15,17H2,1-3H3,(H,32,33)/t20?,23-/m1/s1
InChIKeyCAJHFKZCUUGUSQ-GWQXNCQPSA-N
MW527.65 g/mol
LogP3.55
Rot. Bonds10

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (PubChem CID 118188834) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
PubChem CID118188834
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C26H33N5O5S/c1-4-23-17-31(37(34,35)24-7-6-12-27-26(24)36-23)15-21-13-19(9-8-18(21)3)20(14-25(32)33)10-11-22-16-30(5-2)29-28-22/h6-9,12-13,16,20,23H,4-5,10-11,14-15,17H2,1-3H3,(H,32,33)/t20?,23-/m1/s1
InChIKeyCAJHFKZCUUGUSQ-GWQXNCQPSA-N
XLogP3.55
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic 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-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (CID 118188834) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The InChIKey is CAJHFKZCUUGUSQ-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-4-23-17-31(37(34,35)24-7-6-12-27-26(24)36-23)15-21-13-19(9-8-18(21)3)20(14-25(32)33)10-11-22-16-30(5-2)29-28-22/h6-9,12-13,16,20,23H,4-5,10-11,14-15,17H2,1-3H3,(H,32,33)/t20?,23-/m1/s1.
What are the key properties of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid has a molecular weight of 527.65 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118188834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).