2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate

C26H34N4O7 — CID 71126324

About 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate

2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate (PubChem CID 71126324) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
• PubChem CID: 71126324
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
• SMILES: CCN(CC)CC(=O)N[C@H](C(=O)OCCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)C(C)C
• InChI: InChI=1S/C26H34N4O7/c1-5-28(6-2)15-20(31)27-22(16(3)4)26(36)37-14-13-29-21(32)12-11-19(25(29)35)30-23(33)17-9-7-8-10-18(17)24(30)34/h7-10,16,19,22H,5-6,11-15H2,1-4H3,(H,27,31)/t19?,22-/m0/s1
• InChIKey: ZOFCIMABBXUCJM-BPARTEKVSA-N
• XLogP: 0.83
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate?

The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate (CID 71126324) is 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate.

What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate?

The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate is CCN(CC)CC(=O)N[C@H](C(=O)OCCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)C(C)C.

What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate?

The InChIKey is ZOFCIMABBXUCJM-BPARTEKVSA-N. The full InChI is InChI=1S/C26H34N4O7/c1-5-28(6-2)15-20(31)27-22(16(3)4)26(36)37-14-13-29-21(32)12-11-19(25(29)35)30-23(33)17-9-7-8-10-18(17)24(30)34/h7-10,16,19,22H,5-6,11-15H2,1-4H3,(H,27,31)/t19?,22-/m0/s1.

What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate?

2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate has a molecular weight of 514.58 g/mol, XLogP of 0.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 71126324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).