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

C20H22ClN3O5 — CID 11910326

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

3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 11910326) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 11910326
• Molecular Formula: C20H22ClN3O5
• Molecular Weight: 419.87 g/mol
• Exact Mass: 419.12
• IUPAC Name: 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCC(=O)O)C(=O)Nc2c(Cl)cccc21
• InChI: InChI=1S/C20H22ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)(H,25,26)/t9-,12+,14+,15-,20+/m0/s1
• InChIKey: ATFWJRIGFZWQIY-ZNBYNWONSA-N
• XLogP: 1.72
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.87
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-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,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 11910326) is 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-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,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-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,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-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](C1=O)[C@@]1(N[C@@H]2CCC(=O)O)C(=O)Nc2c(Cl)cccc21.

What is the InChIKey of 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The InChIKey is ATFWJRIGFZWQIY-ZNBYNWONSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)(H,25,26)/t9-,12+,14+,15-,20+/m0/s1.

What are the key properties of 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-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 419.87 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-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 11910326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).