tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate

C32H49N5O6 — CID 156882974

About tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate

tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate (PubChem CID 156882974) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate
• PubChem CID: 156882974
• Molecular Formula: C32H49N5O6
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.37
• IUPAC Name: tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCCCCCC(=O)Nc1cccc2c1CN(NC(=O)CCCC=O)C2=O)C1CCC(N)CC1
• InChI: InChI=1S/C32H49N5O6/c1-32(2,3)43-31(42)36(24-18-16-23(33)17-19-24)20-9-6-4-5-7-14-28(39)34-27-13-11-12-25-26(27)22-37(30(25)41)35-29(40)15-8-10-21-38/h11-13,21,23-24H,4-10,14-20,22,33H2,1-3H3,(H,34,39)(H,35,40)
• InChIKey: FIHPRAMXCLAZDC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 151.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate?

The IUPAC name of tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate (CID 156882974) is tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate.

What is the SMILES notation for tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate?

The canonical SMILES for tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCCC(=O)Nc1cccc2c1CN(NC(=O)CCCC=O)C2=O)C1CCC(N)CC1.

What is the InChIKey of tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate?

The InChIKey is FIHPRAMXCLAZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O6/c1-32(2,3)43-31(42)36(24-18-16-23(33)17-19-24)20-9-6-4-5-7-14-28(39)34-27-13-11-12-25-26(27)22-37(30(25)41)35-29(40)15-8-10-21-38/h11-13,21,23-24H,4-10,14-20,22,33H2,1-3H3,(H,34,39)(H,35,40).

What are the key properties of tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate?

tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate has a molecular weight of 599.77 g/mol, XLogP of 4.83, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-aminocyclohexyl)-N-[8-oxo-8-[[1-oxo-2-(5-oxopentanoylamino)-3H-isoindol-4-yl]amino]octyl]carbamate is sourced from PubChem (CID 156882974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).