tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate

C29H41N5O7 — CID 163320884

About tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate

tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate (PubChem CID 163320884) has the molecular formula C29H41N5O7 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
• PubChem CID: 163320884
• Molecular Formula: C29H41N5O7
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.30
• IUPAC Name: tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C29H41N5O7/c1-29(2,3)41-28(40)32-18-8-5-4-7-17-31-22(35)13-6-9-16-30-20-12-10-11-19-24(20)27(39)34(26(19)38)21-14-15-23(36)33-25(21)37/h10-12,21,30H,4-9,13-18H2,1-3H3,(H,31,35)(H,32,40)(H,33,36,37)
• InChIKey: WMSWBTOAKURAMQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
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 N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate (CID 163320884) is tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate?

The InChIKey is WMSWBTOAKURAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O7/c1-29(2,3)41-28(40)32-18-8-5-4-7-17-31-22(35)13-6-9-16-30-20-12-10-11-19-24(20)27(39)34(26(19)38)21-14-15-23(36)33-25(21)37/h10-12,21,30H,4-9,13-18H2,1-3H3,(H,31,35)(H,32,40)(H,33,36,37).

What are the key properties of tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate?

tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate has a molecular weight of 571.68 g/mol, XLogP of 2.87, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate is sourced from PubChem (CID 163320884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).