tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate

C29H44N4O6 — CID 164817595

About tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate

tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate (PubChem CID 164817595) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate
• PubChem CID: 164817595
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)Nc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1
• InChI: InChI=1S/C29H44N4O6/c1-29(2,3)39-28(38)30-19-11-9-7-5-4-6-8-10-12-24(34)31-22-15-13-21(14-16-22)20-26(36)32-23-17-18-25(35)33-27(23)37/h13-16,23H,4-12,17-20H2,1-3H3,(H,30,38)(H,31,34)(H,32,36)(H,33,35,37)
• InChIKey: KGSYHKTVDBCDOQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate?

The IUPAC name of tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate (CID 164817595) is tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate.

What is the SMILES notation for tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate?

The canonical SMILES for tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)Nc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1.

What is the InChIKey of tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate?

The InChIKey is KGSYHKTVDBCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-29(2,3)39-28(38)30-19-11-9-7-5-4-6-8-10-12-24(34)31-22-15-13-21(14-16-22)20-26(36)32-23-17-18-25(35)33-27(23)37/h13-16,23H,4-12,17-20H2,1-3H3,(H,30,38)(H,31,34)(H,32,36)(H,33,35,37).

What are the key properties of tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate?

tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate has a molecular weight of 544.69 g/mol, XLogP of 4.12, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate is sourced from PubChem (CID 164817595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).