tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

C31H32N4O6 — CID 108917963

About tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917963) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 108917963
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C31H32N4O6/c1-31(2,3)41-30(40)33-19-26(36)34-24-16-10-7-13-21(24)18-32-27(37)25(17-20-11-5-4-6-12-20)35-28(38)22-14-8-9-15-23(22)29(35)39/h4-16,25H,17-19H2,1-3H3,(H,32,37)(H,33,40)(H,34,36)
• InChIKey: LIDBIWZMSDXJJU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917963) is tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

The InChIKey is LIDBIWZMSDXJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-31(2,3)41-30(40)33-19-26(36)34-24-16-10-7-13-21(24)18-32-27(37)25(17-20-11-5-4-6-12-20)35-28(38)22-14-8-9-15-23(22)29(35)39/h4-16,25H,17-19H2,1-3H3,(H,32,37)(H,33,40)(H,34,36).

What are the key properties of tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 556.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).