N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide

C33H33N7O7 — CID 162656750

About N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide

N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide (PubChem CID 162656750) has the molecular formula C33H33N7O7 and a molecular weight of 639.67 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide
• PubChem CID: 162656750
• Molecular Formula: C33H33N7O7
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.24
• IUPAC Name: N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C33H33N7O7/c34-22-7-1-2-8-23(22)38-30(44)19-11-13-20(14-12-19)37-26(41)10-3-4-17-35-28(43)18-36-24-9-5-6-21-29(24)33(47)40(32(21)46)25-15-16-27(42)39-31(25)45/h1-2,5-9,11-14,25,36H,3-4,10,15-18,34H2,(H,35,43)(H,37,41)(H,38,44)(H,39,42,45)
• InChIKey: SRCGSXKCMDYLRX-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 208.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	2.26
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-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide (CID 162656750) is N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide is Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?

The InChIKey is SRCGSXKCMDYLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O7/c34-22-7-1-2-8-23(22)38-30(44)19-11-13-20(14-12-19)37-26(41)10-3-4-17-35-28(43)18-36-24-9-5-6-21-29(24)33(47)40(32(21)46)25-15-16-27(42)39-31(25)45/h1-2,5-9,11-14,25,36H,3-4,10,15-18,34H2,(H,35,43)(H,37,41)(H,38,44)(H,39,42,45).

What are the key properties of N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?

N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide has a molecular weight of 639.67 g/mol, XLogP of 2.26, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide is sourced from PubChem (CID 162656750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).