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

C40H56N4O4 — CID 44533938

IUPACN-[4-[1'-[(4-tert-butylphenyl)methyl]-5-decyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide
SMILESCCCCCCCCCCN1C(=O)C2C(CCCCNC(C)=O)NC3(C(=O)N(Cc4ccc(C(C)(C)C)cc4)c4ccccc43)C2C1=O
InChIInChI=1S/C40H56N4O4/c1-6-7-8-9-10-11-12-17-26-43-36(46)34-32(19-15-16-25-41-28(2)45)42-40(35(34)37(43)47)31-18-13-14-20-33(31)44(38(40)48)27-29-21-23-30(24-22-29)39(3,4)5/h13-14,18,20-24,32,34-35,42H,6-12,15-17,19,25-27H2,1-5H3,(H,41,45)
InChIKeyPTYYCKAVMVESTQ-UHFFFAOYSA-N
MW656.91 g/mol
LogP6.75
Rot. Bonds16

About N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-decyl-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-decyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide (PubChem CID 44533938) has the molecular formula C40H56N4O4 and a molecular weight of 656.91 g/mol. Its IUPAC name is N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-decyl-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-decyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide
PubChem CID44533938
Molecular FormulaC40H56N4O4
Molecular Weight656.91 g/mol
Exact Mass656.43
IUPAC NameN-[4-[1'-[(4-tert-butylphenyl)methyl]-5-decyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide
SMILESCCCCCCCCCCN1C(=O)C2C(CCCCNC(C)=O)NC3(C(=O)N(Cc4ccc(C(C)(C)C)cc4)c4ccccc43)C2C1=O
InChIInChI=1S/C40H56N4O4/c1-6-7-8-9-10-11-12-17-26-43-36(46)34-32(19-15-16-25-41-28(2)45)42-40(35(34)37(43)47)31-18-13-14-20-33(31)44(38(40)48)27-29-21-23-30(24-22-29)39(3,4)5/h13-14,18,20-24,32,34-35,42H,6-12,15-17,19,25-27H2,1-5H3,(H,41,45)
InChIKeyPTYYCKAVMVESTQ-UHFFFAOYSA-N
XLogP6.75
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 56.75
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-decyl-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-decyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide (CID 44533938) is N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-decyl-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-decyl-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-decyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide is CCCCCCCCCCN1C(=O)C2C(CCCCNC(C)=O)NC3(C(=O)N(Cc4ccc(C(C)(C)C)cc4)c4ccccc43)C2C1=O.
What is the InChIKey of N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-decyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1-yl]butyl]acetamide?
The InChIKey is PTYYCKAVMVESTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O4/c1-6-7-8-9-10-11-12-17-26-43-36(46)34-32(19-15-16-25-41-28(2)45)42-40(35(34)37(43)47)31-18-13-14-20-33(31)44(38(40)48)27-29-21-23-30(24-22-29)39(3,4)5/h13-14,18,20-24,32,34-35,42H,6-12,15-17,19,25-27H2,1-5H3,(H,41,45).
What are the key properties of N-[4-[1'-[(4-tert-butylphenyl)methyl]-5-decyl-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-decyl-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 656.91 g/mol, XLogP of 6.75, 16 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-decyl-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 44533938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).