tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate

C32H44N4O6 — CID 18653535

About tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate (PubChem CID 18653535) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate
• PubChem CID: 18653535
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-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)NCCN1CCOCC1
• InChI: InChI=1S/C32H44N4O6/c1-21(2)18-27(28(37)33-11-13-35-14-16-41-17-15-35)34-26(31(40)42-32(3,4)5)10-12-36-29(38)24-19-22-8-6-7-9-23(22)20-25(24)30(36)39/h6-9,19-21,26-27,34H,10-18H2,1-5H3,(H,33,37)/t26-,27+/m1/s1
• InChIKey: GNZXREDPWNBTCG-SXOMAYOGSA-N
• XLogP: 2.99
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate?

The IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate (CID 18653535) is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-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-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate?

The canonical SMILES for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-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)NCCN1CCOCC1.

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

The InChIKey is GNZXREDPWNBTCG-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-21(2)18-27(28(37)33-11-13-35-14-16-41-17-15-35)34-26(31(40)42-32(3,4)5)10-12-36-29(38)24-19-22-8-6-7-9-23(22)20-25(24)30(36)39/h6-9,19-21,26-27,34H,10-18H2,1-5H3,(H,33,37)/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-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate?

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 580.73 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 18653535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).