tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate

C27H32N4O6 — CID 108919833

About tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108919833) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate
• PubChem CID: 108919833
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate
• SMILES: CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)cc2C1=O
• InChI: InChI=1S/C27H32N4O6/c1-16(2)15-31-24(34)20-11-6-17(14-21(20)25(31)35)23(33)30-19-9-7-18(8-10-19)29-22(32)12-13-28-26(36)37-27(3,4)5/h6-11,14,16H,12-13,15H2,1-5H3,(H,28,36)(H,29,32)(H,30,33)
• InChIKey: GRLMTCMNGGUKRZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.04
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-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate (CID 108919833) is tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate is CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)cc2C1=O.

What is the InChIKey of tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate?

The InChIKey is GRLMTCMNGGUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-16(2)15-31-24(34)20-11-6-17(14-21(20)25(31)35)23(33)30-19-9-7-18(8-10-19)29-22(32)12-13-28-26(36)37-27(3,4)5/h6-11,14,16H,12-13,15H2,1-5H3,(H,28,36)(H,29,32)(H,30,33).

What are the key properties of tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 508.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).