benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate

C40H54N6O9 — CID 166715142

About benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate

benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 166715142) has the molecular formula C40H54N6O9 and a molecular weight of 762.91 g/mol. Its IUPAC name is benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate
• PubChem CID: 166715142
• Molecular Formula: C40H54N6O9
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.40
• IUPAC Name: benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCc1ccccc1)C1CCN(CCOCCN(CCOC2CCCCO2)CC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C40H54N6O9/c1-43(40(51)55-28-29-8-3-2-4-9-29)30-15-17-44(18-16-30)19-23-52-24-20-45(21-25-54-37-12-5-6-22-53-37)27-36(48)41-33-11-7-10-31-32(33)26-46(39(31)50)34-13-14-35(47)42-38(34)49/h2-4,7-11,30,34,37H,5-6,12-28H2,1H3,(H,41,48)(H,42,47,49)
• InChIKey: SPFNMPXGBNYNHI-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 159.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate (CID 166715142) is benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C1CCN(CCOCCN(CCOC2CCCCO2)CC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate?

The InChIKey is SPFNMPXGBNYNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O9/c1-43(40(51)55-28-29-8-3-2-4-9-29)30-15-17-44(18-16-30)19-23-52-24-20-45(21-25-54-37-12-5-6-22-53-37)27-36(48)41-33-11-7-10-31-32(33)26-46(39(31)50)34-13-14-35(47)42-38(34)49/h2-4,7-11,30,34,37H,5-6,12-28H2,1H3,(H,41,48)(H,42,47,49).

What are the key properties of benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate?

benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 762.91 g/mol, XLogP of 2.98, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]ethoxy]ethyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 166715142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).