N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide

C35H37N7O7 — CID 162644926

About N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide

N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide (PubChem CID 162644926) has the molecular formula C35H37N7O7 and a molecular weight of 667.72 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide
• PubChem CID: 162644926
• Molecular Formula: C35H37N7O7
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.28
• IUPAC Name: N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C35H37N7O7/c36-24-9-4-5-10-25(24)40-32(46)21-13-15-22(16-14-21)39-28(43)12-3-1-2-6-19-37-30(45)20-38-26-11-7-8-23-31(26)35(49)42(34(23)48)27-17-18-29(44)41-33(27)47/h4-5,7-11,13-16,27,38H,1-3,6,12,17-20,36H2,(H,37,45)(H,39,43)(H,40,46)(H,41,44,47)
• InChIKey: WXWAPGNHECFJAW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 208.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide (CID 162644926) is N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide is Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide?

The InChIKey is WXWAPGNHECFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O7/c36-24-9-4-5-10-25(24)40-32(46)21-13-15-22(16-14-21)39-28(43)12-3-1-2-6-19-37-30(45)20-38-26-11-7-8-23-31(26)35(49)42(34(23)48)27-17-18-29(44)41-33(27)47/h4-5,7-11,13-16,27,38H,1-3,6,12,17-20,36H2,(H,37,45)(H,39,43)(H,40,46)(H,41,44,47).

What are the key properties of N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide?

N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide has a molecular weight of 667.72 g/mol, XLogP of 3.04, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[7-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]heptanoylamino]benzamide is sourced from PubChem (CID 162644926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).