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

C25H27N5O8 — CID 108916985

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

tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate (PubChem CID 108916985) has the molecular formula C25H27N5O8 and a molecular weight of 525.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
• PubChem CID: 108916985
• Molecular Formula: C25H27N5O8
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.19
• IUPAC Name: tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
• InChI: InChI=1S/C25H27N5O8/c1-25(2,3)38-24(35)26-14-21(32)28-16-8-6-15(7-9-16)27-20(31)5-4-12-29-22(33)18-11-10-17(30(36)37)13-19(18)23(29)34/h6-11,13H,4-5,12,14H2,1-3H3,(H,26,35)(H,27,31)(H,28,32)
• InChIKey: MFHDQMLYKJBSQS-UHFFFAOYSA-N
• XLogP: 3.07
• 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	3.07
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-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate (CID 108916985) is tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.

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

The InChIKey is MFHDQMLYKJBSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O8/c1-25(2,3)38-24(35)26-14-21(32)28-16-8-6-15(7-9-16)27-20(31)5-4-12-29-22(33)18-11-10-17(30(36)37)13-19(18)23(29)34/h6-11,13H,4-5,12,14H2,1-3H3,(H,26,35)(H,27,31)(H,28,32).

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

tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate has a molecular weight of 525.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).