tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate

C28H41N5O6 — CID 162489649

About tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate

tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate (PubChem CID 162489649) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
• PubChem CID: 162489649
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCN)CCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C28H41N5O6/c1-28(2,3)39-27(38)32(17-9-15-29)16-7-5-4-6-12-23(34)30-21-11-8-10-19-20(21)18-33(26(19)37)22-13-14-24(35)31-25(22)36/h8,10-11,22H,4-7,9,12-18,29H2,1-3H3,(H,30,34)(H,31,35,36)
• InChIKey: QDCQSQUKZVZEOJ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 151.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?

The IUPAC name of tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate (CID 162489649) is tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate.

What is the SMILES notation for tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?

The canonical SMILES for tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate is CC(C)(C)OC(=O)N(CCCN)CCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?

The InChIKey is QDCQSQUKZVZEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-28(2,3)39-27(38)32(17-9-15-29)16-7-5-4-6-12-23(34)30-21-11-8-10-19-20(21)18-33(26(19)37)22-13-14-24(35)31-25(22)36/h8,10-11,22H,4-7,9,12-18,29H2,1-3H3,(H,30,34)(H,31,35,36).

What are the key properties of tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?

tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate is sourced from PubChem (CID 162489649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).