3-[(1R,3R,3aR,6aR)-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 100850611

IUPAC3-[(1R,3R,3aR,6aR)-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
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(N[C@@H]2CCC(N)=O)C(=O)Nc2ccccc21
InChIInChI=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
InChIKeyXKLVJEDXEYQMDS-LSHINVKVSA-N
MW432.48 g/mol
LogP1.43
Rot. Bonds5

About 3-[(1R,3R,3aR,6aR)-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-[(1R,3R,3aR,6aR)-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 100850611) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-[(1R,3R,3aR,6aR)-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 Name3-[(1R,3R,3aR,6aR)-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 CID100850611
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name3-[(1R,3R,3aR,6aR)-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
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(N[C@@H]2CCC(N)=O)C(=O)Nc2ccccc21
InChIInChI=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
InChIKeyXKLVJEDXEYQMDS-LSHINVKVSA-N
XLogP1.43
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R,3aR,6aR)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,3aR,6aR)-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-[(1R,3R,3aR,6aR)-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 100850611) is 3-[(1R,3R,3aR,6aR)-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-[(1R,3R,3aR,6aR)-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-[(1R,3R,3aR,6aR)-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](C1=O)[C@]1(N[C@@H]2CCC(N)=O)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[(1R,3R,3aR,6aR)-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-LSHINVKVSA-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-[(1R,3R,3aR,6aR)-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-[(1R,3R,3aR,6aR)-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-[(1R,3R,3aR,6aR)-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 100850611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).