3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C26H25N3O7 — CID 125387941

IUPAC3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESCc1cc(C)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C26H25N3O7/c1-12-7-13(2)22-15(8-12)26(25(34)27-22)21-20(16(28-26)4-6-19(30)31)23(32)29(24(21)33)10-14-3-5-17-18(9-14)36-11-35-17/h3,5,7-9,16,20-21,28H,4,6,10-11H2,1-2H3,(H,27,34)(H,30,31)/t16-,20-,21-,26-/m1/s1
InChIKeyLERNXAHDJSRORW-RRQFZRKBSA-N
MW491.50 g/mol
LogP1.82
Rot. Bonds5

About 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 125387941) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
PubChem CID125387941
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESCc1cc(C)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C26H25N3O7/c1-12-7-13(2)22-15(8-12)26(25(34)27-22)21-20(16(28-26)4-6-19(30)31)23(32)29(24(21)33)10-14-3-5-17-18(9-14)36-11-35-17/h3,5,7-9,16,20-21,28H,4,6,10-11H2,1-2H3,(H,27,34)(H,30,31)/t16-,20-,21-,26-/m1/s1
InChIKeyLERNXAHDJSRORW-RRQFZRKBSA-N
XLogP1.82
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid with MolForge

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Related Compounds

3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162960799
2-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 125382471
3-[(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 162960798
2-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 162874954
3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163081314
(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658706
3-[(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26883911
3-[(1S,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163081821
3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 41074004
3-[(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 125268449
(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95372874
3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163081913

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
The IUPAC name of 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 125387941) is 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
The canonical SMILES for 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is Cc1cc(C)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2.
What is the InChIKey of 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
The InChIKey is LERNXAHDJSRORW-RRQFZRKBSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-12-7-13(2)22-15(8-12)26(25(34)27-22)21-20(16(28-26)4-6-19(30)31)23(32)29(24(21)33)10-14-3-5-17-18(9-14)36-11-35-17/h3,5,7-9,16,20-21,28H,4,6,10-11H2,1-2H3,(H,27,34)(H,30,31)/t16-,20-,21-,26-/m1/s1.
What are the key properties of 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid has a molecular weight of 491.50 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is sourced from PubChem (CID 125387941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).