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

C27H31N5O8 — CID 108921346

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

tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921346) has the molecular formula C27H31N5O8 and a molecular weight of 553.57 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 108921346
• Molecular Formula: C27H31N5O8
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.22
• IUPAC Name: tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
• InChI: InChI=1S/C27H31N5O8/c1-27(2,3)40-26(37)28-12-11-23(34)30-18-7-4-6-17(14-18)16-29-22(33)8-5-13-31-24(35)20-10-9-19(32(38)39)15-21(20)25(31)36/h4,6-7,9-10,14-15H,5,8,11-13,16H2,1-3H3,(H,28,37)(H,29,33)(H,30,34)
• InChIKey: QKZWSFWRFOQGDR-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 177.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	3.14
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-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921346) is tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.

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

The InChIKey is QKZWSFWRFOQGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O8/c1-27(2,3)40-26(37)28-12-11-23(34)30-18-7-4-6-17(14-18)16-29-22(33)8-5-13-31-24(35)20-10-9-19(32(38)39)15-21(20)25(31)36/h4,6-7,9-10,14-15H,5,8,11-13,16H2,1-3H3,(H,28,37)(H,29,33)(H,30,34).

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

tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 553.57 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).