tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C26H36N4O6 — CID 170177767

About tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 170177767) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• PubChem CID: 170177767
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
• SMILES: CC(C)C[C@@H](C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N4O6/c1-15(2)11-20(29(6)25(35)36-26(3,4)5)22(32)27-13-16-7-8-18-17(12-16)14-30(24(18)34)19-9-10-21(31)28-23(19)33/h7-8,12,15,19-20H,9-11,13-14H2,1-6H3,(H,27,32)(H,28,31,33)/t19?,20-/m0/s1
• InChIKey: NSUBMUXJLPSMLX-ANYOKISRSA-N
• XLogP: 2.35
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 170177767) is tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)C[C@@H](C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

The InChIKey is NSUBMUXJLPSMLX-ANYOKISRSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-15(2)11-20(29(6)25(35)36-26(3,4)5)22(32)27-13-16-7-8-18-17(12-16)14-30(24(18)34)19-9-10-21(31)28-23(19)33/h7-8,12,15,19-20H,9-11,13-14H2,1-6H3,(H,27,32)(H,28,31,33)/t19?,20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 500.60 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170177767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).