N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C30H36N4O4 — CID 140869759

About N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 140869759) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 140869759
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H36N4O4/c1-18(2)26(34-16-20-9-7-8-10-23(20)28(34)37)29(38)33-17-22(35)14-25(33)27(36)32-15-19-11-12-21(31-6)13-24(19)30(3,4)5/h7-13,18,22,25-26,35H,14-17H2,1-5H3,(H,32,36)
• InChIKey: FUCBYBQMKLSBIA-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 140869759) is N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(C(C)(C)C)c1.

What is the InChIKey of N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is FUCBYBQMKLSBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-18(2)26(34-16-20-9-7-8-10-23(20)28(34)37)29(38)33-17-22(35)14-25(33)27(36)32-15-19-11-12-21(31-6)13-24(19)30(3,4)5/h7-13,18,22,25-26,35H,14-17H2,1-5H3,(H,32,36).

What are the key properties of N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-tert-butyl-4-isocyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140869759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).