tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate

C28H39N7O9 — CID 168833011

About tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate

tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate (PubChem CID 168833011) has the molecular formula C28H39N7O9 and a molecular weight of 617.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate
• PubChem CID: 168833011
• Molecular Formula: C28H39N7O9
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.28
• IUPAC Name: tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(COCCOCCN=[N+]=[N-])COCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C28H39N7O9/c1-28(2,3)44-27(40)31-18(17-43-14-13-41-12-10-30-34-29)16-42-11-9-24(37)32-21-6-4-5-19-20(21)15-35(26(19)39)22-7-8-23(36)33-25(22)38/h4-6,18,22H,7-17H2,1-3H3,(H,31,40)(H,32,37)(H,33,36,38)
• InChIKey: OWRGPBBFBBDAJE-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 210.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate (CID 168833011) is tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(COCCOCCN=[N+]=[N-])COCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate?

The InChIKey is OWRGPBBFBBDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O9/c1-28(2,3)44-27(40)31-18(17-43-14-13-41-12-10-30-34-29)16-42-11-9-24(37)32-21-6-4-5-19-20(21)15-35(26(19)39)22-7-8-23(36)33-25(22)38/h4-6,18,22H,7-17H2,1-3H3,(H,31,40)(H,32,37)(H,33,36,38).

What are the key properties of tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate?

tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate has a molecular weight of 617.66 g/mol, XLogP of 2.03, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate is sourced from PubChem (CID 168833011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).