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

C22H27N3O5 — CID 11910328

IUPAC3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O
InChIInChI=1S/C22H27N3O5/c1-5-11(3)25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-10(2)12(4)18(13)23-21(22)30/h6-7,11,14,16-17,24H,5,8-9H2,1-4H3,(H,23,30)(H,26,27)/t11-,14+,16-,17+,22-/m1/s1
InChIKeyCMGZYQVQTANIPH-MIRMXMGUSA-N
MW413.47 g/mol
LogP1.69
Rot. Bonds5

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

3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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 11910328) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
PubChem CID11910328
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O
InChIInChI=1S/C22H27N3O5/c1-5-11(3)25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-10(2)12(4)18(13)23-21(22)30/h6-7,11,14,16-17,24H,5,8-9H2,1-4H3,(H,23,30)(H,26,27)/t11-,14+,16-,17+,22-/m1/s1
InChIKeyCMGZYQVQTANIPH-MIRMXMGUSA-N
XLogP1.69
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 11910328) is 3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is CC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O.
What is the InChIKey of 3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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 CMGZYQVQTANIPH-MIRMXMGUSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-5-11(3)25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-10(2)12(4)18(13)23-21(22)30/h6-7,11,14,16-17,24H,5,8-9H2,1-4H3,(H,23,30)(H,26,27)/t11-,14+,16-,17+,22-/m1/s1.
What are the key properties of 3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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 413.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',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 11910328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).