3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

C20H25N4O4+ — CID 11910086

IUPAC3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C20H24N4O4/c1-19(2,3)24-16(26)14-12(8-9-13(21)25)23-20(15(14)17(24)27)10-6-4-5-7-11(10)22-18(20)28/h4-7,12,14-15,23H,8-9H2,1-3H3,(H2,21,25)(H,22,28)/p+1/t12-,14+,15-,20-/m0/s1
InChIKeyXWNOOIIVMBMZTL-IRHLFGLPSA-O
MW385.44 g/mol
LogP-0.56
Rot. Bonds3

About 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 11910086) has the molecular formula C20H25N4O4+ and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
PubChem CID11910086
Molecular FormulaC20H25N4O4+
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C20H24N4O4/c1-19(2,3)24-16(26)14-12(8-9-13(21)25)23-20(15(14)17(24)27)10-6-4-5-7-11(10)22-18(20)28/h4-7,12,14-15,23H,8-9H2,1-3H3,(H2,21,25)(H,22,28)/p+1/t12-,14+,15-,20-/m0/s1
InChIKeyXWNOOIIVMBMZTL-IRHLFGLPSA-O
XLogP-0.56
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide with MolForge

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Related Compounds

3-[(1R,3S,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910084
3-[(1S,3S,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910082
3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910796
3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910361
(1R,3R,3aR,6aS)-5-tert-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7643086
3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910058
(1R,3R,3aR,6aS)-5-tert-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910351
3-[(1R,3R,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 7003140
(1R,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642241
(1S,3R,3aS,6aS)-5-tert-butyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642278
(1S,3R,3aR,6aS)-5-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910541
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646327

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The IUPAC name of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (CID 11910086) is 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.
What is the SMILES notation for 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The canonical SMILES for 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is CC(C)(C)N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is XWNOOIIVMBMZTL-IRHLFGLPSA-O. The full InChI is InChI=1S/C20H24N4O4/c1-19(2,3)24-16(26)14-12(8-9-13(21)25)23-20(15(14)17(24)27)10-6-4-5-7-11(10)22-18(20)28/h4-7,12,14-15,23H,8-9H2,1-3H3,(H2,21,25)(H,22,28)/p+1/t12-,14+,15-,20-/m0/s1.
What are the key properties of 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?
3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 385.44 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,3aR,6aS)-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 11910086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).