tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate

C36H42N4O6 — CID 18653544

About tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate (PubChem CID 18653544) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate
• PubChem CID: 18653544
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)N1CCNC(=O)C1c1ccccc1
• InChI: InChI=1S/C36H42N4O6/c1-22(2)19-29(34(44)39-18-16-37-31(41)30(39)23-11-7-6-8-12-23)38-28(35(45)46-36(3,4)5)15-17-40-32(42)26-20-24-13-9-10-14-25(24)21-27(26)33(40)43/h6-14,20-22,28-30,38H,15-19H2,1-5H3,(H,37,41)/t28-,29+,30?/m1/s1
• InChIKey: ZHSUEONHEBKPPF-RAVAVGQKSA-N
• XLogP: 4.24
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate?

The IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate (CID 18653544) is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate.

What is the SMILES notation for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate?

The canonical SMILES for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)N1CCNC(=O)C1c1ccccc1.

What is the InChIKey of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate?

The InChIKey is ZHSUEONHEBKPPF-RAVAVGQKSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-22(2)19-29(34(44)39-18-16-37-31(41)30(39)23-11-7-6-8-12-23)38-28(35(45)46-36(3,4)5)15-17-40-32(42)26-20-24-13-9-10-14-25(24)21-27(26)33(40)43/h6-14,20-22,28-30,38H,15-19H2,1-5H3,(H,37,41)/t28-,29+,30?/m1/s1.

What are the key properties of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate?

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate has a molecular weight of 626.75 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoate is sourced from PubChem (CID 18653544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).