(4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C26H23N5O9 — CID 129116520

About (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

(4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 129116520) has the molecular formula C26H23N5O9 and a molecular weight of 549.50 g/mol. Its IUPAC name is (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 129116520
• Molecular Formula: C26H23N5O9
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.15
• IUPAC Name: (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: NC(=O)[C@H](CCC(=O)O)N1C(=O)c2ccccc2C1=O.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C13H11N3O4.C13H12N2O5/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(15)20/h1-3,8H,4-5,14H2,(H,15,17,18);1-4,9H,5-6H2,(H2,14,18)(H,16,17)/t;9-/m.0/s1
• InChIKey: YPYRQGYKCYPZQN-NPULLEENSA-N
• XLogP: -0.33
• TPSA: 227.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 129116520) is (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC(=O)[C@H](CCC(=O)O)N1C(=O)c2ccccc2C1=O.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is YPYRQGYKCYPZQN-NPULLEENSA-N. The full InChI is InChI=1S/C13H11N3O4.C13H12N2O5/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(15)20/h1-3,8H,4-5,14H2,(H,15,17,18);1-4,9H,5-6H2,(H2,14,18)(H,16,17)/t;9-/m.0/s1.

What are the key properties of (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

(4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 549.50 g/mol, XLogP of -0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 129116520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).