methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

C28H26N4O8S — CID 134835297

IUPACmethyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESCOC(=O)CN1C(=O)Cn2c3ccccc3c3cc(C(=O)OC)nc(c32)C1C(=O)NCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N4O8S/c1-16-8-10-17(11-9-16)41(37,38)15-29-27(35)26-24-25-19(12-20(30-24)28(36)40-3)18-6-4-5-7-21(18)31(25)13-22(33)32(26)14-23(34)39-2/h4-12,26H,13-15H2,1-3H3,(H,29,35)
InChIKeyJZJNGAPUWRMCQR-UHFFFAOYSA-N
MW578.60 g/mol
LogP1.89
Rot. Bonds7

About methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (PubChem CID 134835297) has the molecular formula C28H26N4O8S and a molecular weight of 578.60 g/mol. Its IUPAC name is methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
PubChem CID134835297
Molecular FormulaC28H26N4O8S
Molecular Weight578.60 g/mol
Exact Mass578.15
IUPAC Namemethyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESCOC(=O)CN1C(=O)Cn2c3ccccc3c3cc(C(=O)OC)nc(c32)C1C(=O)NCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N4O8S/c1-16-8-10-17(11-9-16)41(37,38)15-29-27(35)26-24-25-19(12-20(30-24)28(36)40-3)18-6-4-5-7-21(18)31(25)13-22(33)32(26)14-23(34)39-2/h4-12,26H,13-15H2,1-3H3,(H,29,35)
InChIKeyJZJNGAPUWRMCQR-UHFFFAOYSA-N
XLogP1.89
TPSA153.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The IUPAC name of methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (CID 134835297) is methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.
What is the SMILES notation for methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The canonical SMILES for methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is COC(=O)CN1C(=O)Cn2c3ccccc3c3cc(C(=O)OC)nc(c32)C1C(=O)NCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The InChIKey is JZJNGAPUWRMCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O8S/c1-16-8-10-17(11-9-16)41(37,38)15-29-27(35)26-24-25-19(12-20(30-24)28(36)40-3)18-6-4-5-7-21(18)31(25)13-22(33)32(26)14-23(34)39-2/h4-12,26H,13-15H2,1-3H3,(H,29,35).
What are the key properties of methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate has a molecular weight of 578.60 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is sourced from PubChem (CID 134835297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).