3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C24H24N4O4 — CID 93051887

About 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 93051887) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 93051887
• Molecular Formula: C24H24N4O4
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.18
• IUPAC Name: 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• SMILES: C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C24H24N4O4/c1-13(14-7-3-2-4-8-14)28-21(30)19-17(11-12-18(25)29)27-24(20(19)22(28)31)15-9-5-6-10-16(15)26-23(24)32/h2-10,13,17,19-20,27H,11-12H2,1H3,(H2,25,29)(H,26,32)/t13-,17-,19+,20-,24+/m0/s1
• InChIKey: XKLVJEDXEYQMDS-RFCKKOPQSA-N
• XLogP: 1.43
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	1.43
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-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The IUPAC name of 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 93051887) is 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

What is the SMILES notation for 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The canonical SMILES for 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.

What is the InChIKey of 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The InChIKey is XKLVJEDXEYQMDS-RFCKKOPQSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-13(14-7-3-2-4-8-14)28-21(30)19-17(11-12-18(25)29)27-24(20(19)22(28)31)15-9-5-6-10-16(15)26-23(24)32/h2-10,13,17,19-20,27H,11-12H2,1H3,(H2,25,29)(H,26,32)/t13-,17-,19+,20-,24+/m0/s1.

What are the key properties of 3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 432.48 g/mol, XLogP of 1.43, 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)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 93051887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).