tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate

C25H27N5O8 — CID 108920569

About tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108920569) has the molecular formula C25H27N5O8 and a molecular weight of 525.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 108920569
• Molecular Formula: C25H27N5O8
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.19
• IUPAC Name: tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
• InChI: InChI=1S/C25H27N5O8/c1-25(2,3)38-24(35)26-11-10-20(31)28-16-6-4-15(5-7-16)13-27-21(32)14-29-22(33)18-9-8-17(30(36)37)12-19(18)23(29)34/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,35)(H,27,32)(H,28,31)
• InChIKey: WTMURDPMAVRURQ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 177.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.36
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-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108920569) is tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CNC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.

What is the InChIKey of tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?

The InChIKey is WTMURDPMAVRURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O8/c1-25(2,3)38-24(35)26-11-10-20(31)28-16-6-4-15(5-7-16)13-27-21(32)14-29-22(33)18-9-8-17(30(36)37)12-19(18)23(29)34/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,35)(H,27,32)(H,28,31).

What are the key properties of tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 525.52 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).