tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate

C23H23N5O8 — CID 108917184

About tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917184) has the molecular formula C23H23N5O8 and a molecular weight of 497.46 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
• PubChem CID: 108917184
• Molecular Formula: C23H23N5O8
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.15
• IUPAC Name: tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
• InChI: InChI=1S/C23H23N5O8/c1-23(2,3)36-22(33)24-11-18(29)25-13-5-4-6-14(9-13)26-19(30)12-27-20(31)16-8-7-15(28(34)35)10-17(16)21(27)32/h4-10H,11-12H2,1-3H3,(H,24,33)(H,25,29)(H,26,30)
• InChIKey: QUAHTNQQLSYZCR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 177.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate (CID 108917184) is tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate?

The InChIKey is QUAHTNQQLSYZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O8/c1-23(2,3)36-22(33)24-11-18(29)25-13-5-4-6-14(9-13)26-19(30)12-27-20(31)16-8-7-15(28(34)35)10-17(16)21(27)32/h4-10H,11-12H2,1-3H3,(H,24,33)(H,25,29)(H,26,30).

What are the key properties of tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 497.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).