2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide

C32H32N4O4S — CID 3384950

IUPAC2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
SMILESCSCCC1NC2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)C2C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C32H32N4O4S/c1-20-12-14-22(15-13-20)33-26(37)19-35-25-11-7-6-10-23(25)32(31(35)40)28-27(24(34-32)16-17-41-2)29(38)36(30(28)39)18-21-8-4-3-5-9-21/h3-15,24,27-28,34H,16-19H2,1-2H3,(H,33,37)
InChIKeyOQKYSKQSCSKLKF-UHFFFAOYSA-N
MW568.70 g/mol
LogP3.70
Rot. Bonds8

About 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide

2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide (PubChem CID 3384950) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
PubChem CID3384950
Molecular FormulaC32H32N4O4S
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC Name2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
SMILESCSCCC1NC2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)C2C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C32H32N4O4S/c1-20-12-14-22(15-13-20)33-26(37)19-35-25-11-7-6-10-23(25)32(31(35)40)28-27(24(34-32)16-17-41-2)29(38)36(30(28)39)18-21-8-4-3-5-9-21/h3-15,24,27-28,34H,16-19H2,1-2H3,(H,33,37)
InChIKeyOQKYSKQSCSKLKF-UHFFFAOYSA-N
XLogP3.70
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide (CID 3384950) is 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide is CSCCC1NC2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)C2C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is OQKYSKQSCSKLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4S/c1-20-12-14-22(15-13-20)33-26(37)19-35-25-11-7-6-10-23(25)32(31(35)40)28-27(24(34-32)16-17-41-2)29(38)36(30(28)39)18-21-8-4-3-5-9-21/h3-15,24,27-28,34H,16-19H2,1-2H3,(H,33,37).
What are the key properties of 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide?
2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 568.70 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzyl-1-(2-methylsulfanylethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3384950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).