(3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide

C31H30N4O6 — CID 175427969

About (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide

(3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide (PubChem CID 175427969) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide.

Molecular Properties

• Compound Name: (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide
• PubChem CID: 175427969
• Molecular Formula: C31H30N4O6
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide
• SMILES: COC(C(N)=O)(c1ccccc1)[C@@H](C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1
• InChI: InChI=1S/C31H30N4O6/c1-41-31(30(32)40,22-10-6-3-7-11-22)26(20-8-4-2-5-9-20)28(38)33-17-19-12-13-23-21(16-19)18-35(29(23)39)24-14-15-25(36)34-27(24)37/h2-13,16,24,26H,14-15,17-18H2,1H3,(H2,32,40)(H,33,38)(H,34,36,37)/t24?,26-,31?/m1/s1
• InChIKey: KMVXFHODWXOEPY-YMTPMNICSA-N
• XLogP: 1.87
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide?

The IUPAC name of (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide (CID 175427969) is (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide.

What is the SMILES notation for (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide?

The canonical SMILES for (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide is COC(C(N)=O)(c1ccccc1)[C@@H](C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1.

What is the InChIKey of (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide?

The InChIKey is KMVXFHODWXOEPY-YMTPMNICSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-41-31(30(32)40,22-10-6-3-7-11-22)26(20-8-4-2-5-9-20)28(38)33-17-19-12-13-23-21(16-19)18-35(29(23)39)24-14-15-25(36)34-27(24)37/h2-13,16,24,26H,14-15,17-18H2,1H3,(H2,32,40)(H,33,38)(H,34,36,37)/t24?,26-,31?/m1/s1.

What are the key properties of (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide?

(3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide has a molecular weight of 554.60 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N'-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxy-2,3-diphenylbutanediamide is sourced from PubChem (CID 175427969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).