tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate

C26H33N5O7 — CID 176695825

About tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 176695825) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 176695825
• Molecular Formula: C26H33N5O7
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.24
• IUPAC Name: tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)NCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C26H33N5O7/c1-26(2,3)38-25(37)30-11-8-15(14-30)12-21(33)28-10-9-27-16-4-5-17-18(13-16)24(36)31(23(17)35)19-6-7-20(32)29-22(19)34/h4-5,13,15,19,27H,6-12,14H2,1-3H3,(H,28,33)(H,29,32,34)/t15-,19?/m0/s1
• InChIKey: DJXDPPJIMBZTNS-FUKCDUGKSA-N
• XLogP: 1.26
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 176695825) is tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)NCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is DJXDPPJIMBZTNS-FUKCDUGKSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-26(2,3)38-25(37)30-11-8-15(14-30)12-21(33)28-10-9-27-16-4-5-17-18(13-16)24(36)31(23(17)35)19-6-7-20(32)29-22(19)34/h4-5,13,15,19,27H,6-12,14H2,1-3H3,(H,28,33)(H,29,32,34)/t15-,19?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176695825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).