[(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

C34H24N8O8S — CID 118591255

IUPAC[(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccc2c(N3C(=O)c4ccccc4C3=O)nsc2c1C(N)=O)[C@H]1OCCN(c2ccn(-c3ccc(C#N)cc3)n2)C1=O
InChIInChI=1S/C34H24N8O8S/c1-17(43)50-26(27-34(48)40(14-15-49-27)24-12-13-41(38-24)19-8-6-18(16-35)7-9-19)31(45)37-23-11-10-22-28(25(23)29(36)44)51-39-30(22)42-32(46)20-4-2-3-5-21(20)33(42)47/h2-13,26-27H,14-15H2,1H3,(H2,36,44)(H,37,45)/t26-,27-/m1/s1
InChIKeyZVJCZUBHJGNDFT-KAYWLYCHSA-N
MW704.68 g/mol
LogP2.56
Rot. Bonds8

About [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

[(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (PubChem CID 118591255) has the molecular formula C34H24N8O8S and a molecular weight of 704.68 g/mol. Its IUPAC name is [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
PubChem CID118591255
Molecular FormulaC34H24N8O8S
Molecular Weight704.68 g/mol
Exact Mass704.14
IUPAC Name[(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccc2c(N3C(=O)c4ccccc4C3=O)nsc2c1C(N)=O)[C@H]1OCCN(c2ccn(-c3ccc(C#N)cc3)n2)C1=O
InChIInChI=1S/C34H24N8O8S/c1-17(43)50-26(27-34(48)40(14-15-49-27)24-12-13-41(38-24)19-8-6-18(16-35)7-9-19)31(45)37-23-11-10-22-28(25(23)29(36)44)51-39-30(22)42-32(46)20-4-2-3-5-21(20)33(42)47/h2-13,26-27H,14-15H2,1H3,(H2,36,44)(H,37,45)/t26-,27-/m1/s1
InChIKeyZVJCZUBHJGNDFT-KAYWLYCHSA-N
XLogP2.56
TPSA219.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (CID 118591255) is [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is CC(=O)O[C@@H](C(=O)Nc1ccc2c(N3C(=O)c4ccccc4C3=O)nsc2c1C(N)=O)[C@H]1OCCN(c2ccn(-c3ccc(C#N)cc3)n2)C1=O.
What is the InChIKey of [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The InChIKey is ZVJCZUBHJGNDFT-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H24N8O8S/c1-17(43)50-26(27-34(48)40(14-15-49-27)24-12-13-41(38-24)19-8-6-18(16-35)7-9-19)31(45)37-23-11-10-22-28(25(23)29(36)44)51-39-30(22)42-32(46)20-4-2-3-5-21(20)33(42)47/h2-13,26-27H,14-15H2,1H3,(H2,36,44)(H,37,45)/t26-,27-/m1/s1.
What are the key properties of [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
[(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate has a molecular weight of 704.68 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[7-carbamoyl-3-(1,3-dioxoisoindol-2-yl)-1,2-benzothiazol-6-yl]amino]-1-[(2R)-4-[1-(4-cyanophenyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 118591255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).