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

C32H38N4O5 — CID 18653566

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

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]amino]butanoate (PubChem CID 18653566) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)pentan-2-yl]amino]butanoate
• PubChem CID: 18653566
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylmethylamino)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)NCc1ccncc1
• InChI: InChI=1S/C32H38N4O5/c1-20(2)16-27(28(37)34-19-21-10-13-33-14-11-21)35-26(31(40)41-32(3,4)5)12-15-36-29(38)24-17-22-8-6-7-9-23(22)18-25(24)30(36)39/h6-11,13-14,17-18,20,26-27,35H,12,15-16,19H2,1-5H3,(H,34,37)/t26-,27+/m1/s1
• InChIKey: LXGITUJOTUSWPF-SXOMAYOGSA-N
• XLogP: 4.25
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.25
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-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)pentan-2-yl]amino]butanoate (CID 18653566) is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)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)NCc1ccncc1.

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

The InChIKey is LXGITUJOTUSWPF-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-20(2)16-27(28(37)34-19-21-10-13-33-14-11-21)35-26(31(40)41-32(3,4)5)12-15-36-29(38)24-17-22-8-6-7-9-23(22)18-25(24)30(36)39/h6-11,13-14,17-18,20,26-27,35H,12,15-16,19H2,1-5H3,(H,34,37)/t26-,27+/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-(pyridin-4-ylmethylamino)pentan-2-yl]amino]butanoate?

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]amino]butanoate has a molecular weight of 558.68 g/mol, XLogP of 4.25, 11 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-(pyridin-4-ylmethylamino)pentan-2-yl]amino]butanoate is sourced from PubChem (CID 18653566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).