[4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C26H30N6O6S — CID 86299096

IUPAC[4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C#N)ccc1COC(=O)N1C[C@@H]2CN(C(=O)c3ccc(S(N)(=O)=O)nc3)C[C@H]2C1
InChIInChI=1S/C26H30N6O6S/c1-26(2,3)24(34)30-21-8-16(9-27)4-5-18(21)15-38-25(35)32-13-19-11-31(12-20(19)14-32)23(33)17-6-7-22(29-10-17)39(28,36)37/h4-8,10,19-20H,11-15H2,1-3H3,(H,30,34)(H2,28,36,37)/t19-,20-/m0/s1
InChIKeyBTYWGZMSAQDXOJ-PMACEKPBSA-N
MW554.63 g/mol
LogP1.93
Rot. Bonds5

About [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 86299096) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID86299096
Molecular FormulaC26H30N6O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name[4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C#N)ccc1COC(=O)N1C[C@@H]2CN(C(=O)c3ccc(S(N)(=O)=O)nc3)C[C@H]2C1
InChIInChI=1S/C26H30N6O6S/c1-26(2,3)24(34)30-21-8-16(9-27)4-5-18(21)15-38-25(35)32-13-19-11-31(12-20(19)14-32)23(33)17-6-7-22(29-10-17)39(28,36)37/h4-8,10,19-20H,11-15H2,1-3H3,(H,30,34)(H2,28,36,37)/t19-,20-/m0/s1
InChIKeyBTYWGZMSAQDXOJ-PMACEKPBSA-N
XLogP1.93
TPSA175.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 86299096) is [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)C(=O)Nc1cc(C#N)ccc1COC(=O)N1C[C@@H]2CN(C(=O)c3ccc(S(N)(=O)=O)nc3)C[C@H]2C1.
What is the InChIKey of [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is BTYWGZMSAQDXOJ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H30N6O6S/c1-26(2,3)24(34)30-21-8-16(9-27)4-5-18(21)15-38-25(35)32-13-19-11-31(12-20(19)14-32)23(33)17-6-7-22(29-10-17)39(28,36)37/h4-8,10,19-20H,11-15H2,1-3H3,(H,30,34)(H2,28,36,37)/t19-,20-/m0/s1.
What are the key properties of [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 554.63 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 86299096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).