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

C30H43N5O7 — CID 168832710

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

tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate (PubChem CID 168832710) has the molecular formula C30H43N5O7 and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate
• PubChem CID: 168832710
• Molecular Formula: C30H43N5O7
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.32
• IUPAC Name: tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(N)CC1
• InChI: InChI=1S/C30H43N5O7/c1-30(2,3)42-29(40)34(20-11-9-19(31)10-12-20)15-4-5-16-41-18-26(37)32-23-8-6-7-21-22(23)17-35(28(21)39)24-13-14-25(36)33-27(24)38/h6-8,19-20,24H,4-5,9-18,31H2,1-3H3,(H,32,37)(H,33,36,38)
• InChIKey: OCPZNASHWYQOGL-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 160.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	2.69
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 N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate?

The IUPAC name of tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate (CID 168832710) is tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate.

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

The canonical SMILES for tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate is CC(C)(C)OC(=O)N(CCCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(N)CC1.

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

The InChIKey is OCPZNASHWYQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O7/c1-30(2,3)42-29(40)34(20-11-9-19(31)10-12-20)15-4-5-16-41-18-26(37)32-23-8-6-7-21-22(23)17-35(28(21)39)24-13-14-25(36)33-27(24)38/h6-8,19-20,24H,4-5,9-18,31H2,1-3H3,(H,32,37)(H,33,36,38).

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

tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate has a molecular weight of 585.70 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-aminocyclohexyl)-N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]butyl]carbamate is sourced from PubChem (CID 168832710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).