N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide

C36H46N4O4 — CID 44533937

IUPACN-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCC1NC2(C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C36H46N4O4/c1-23(41)37-21-11-10-15-28-30-31(33(43)40(32(30)42)26-12-6-5-7-13-26)36(38-28)27-14-8-9-16-29(27)39(34(36)44)22-24-17-19-25(20-18-24)35(2,3)4/h8-9,14,16-20,26,28,30-31,38H,5-7,10-13,15,21-22H2,1-4H3,(H,37,41)
InChIKeyVGVAOHKPBKEDPW-UHFFFAOYSA-N
MW598.79 g/mol
LogP4.94
Rot. Bonds8

About N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide

N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide (PubChem CID 44533937) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide
PubChem CID44533937
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC NameN-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCC1NC2(C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C36H46N4O4/c1-23(41)37-21-11-10-15-28-30-31(33(43)40(32(30)42)26-12-6-5-7-13-26)36(38-28)27-14-8-9-16-29(27)39(34(36)44)22-24-17-19-25(20-18-24)35(2,3)4/h8-9,14,16-20,26,28,30-31,38H,5-7,10-13,15,21-22H2,1-4H3,(H,37,41)
InChIKeyVGVAOHKPBKEDPW-UHFFFAOYSA-N
XLogP4.94
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide?
The IUPAC name of N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide (CID 44533937) is N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide?
The canonical SMILES for N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide is CC(=O)NCCCCC1NC2(C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)C2C(=O)N(C3CCCCC3)C(=O)C12.
What is the InChIKey of N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide?
The InChIKey is VGVAOHKPBKEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-23(41)37-21-11-10-15-28-30-31(33(43)40(32(30)42)26-12-6-5-7-13-26)36(38-28)27-14-8-9-16-29(27)39(34(36)44)22-24-17-19-25(20-18-24)35(2,3)4/h8-9,14,16-20,26,28,30-31,38H,5-7,10-13,15,21-22H2,1-4H3,(H,37,41).
What are the key properties of N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide?
N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide has a molecular weight of 598.79 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-cyclohexyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide is sourced from PubChem (CID 44533937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).