(2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate

C38H51N5O8 — CID 87828264

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate (PubChem CID 87828264) has the molecular formula C38H51N5O8 and a molecular weight of 705.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate
• PubChem CID: 87828264
• Molecular Formula: C38H51N5O8
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.37
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate
• SMILES: CC(C)(C)NC(=O)C1CN(CCCC(=O)ON2C(=O)CCC2=O)CCN1CC(O)CC(Cc1ccccc1)C(=O)N(O)C1CCc2ccccc21
• InChI: InChI=1S/C38H51N5O8/c1-38(2,3)39-36(48)32-25-40(19-9-14-35(47)51-43-33(45)17-18-34(43)46)20-21-41(32)24-29(44)23-28(22-26-10-5-4-6-11-26)37(49)42(50)31-16-15-27-12-7-8-13-30(27)31/h4-8,10-13,28-29,31-32,44,50H,9,14-25H2,1-3H3,(H,39,48)
• InChIKey: WXUZJKWMYGXNRH-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 160.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate (CID 87828264) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate is CC(C)(C)NC(=O)C1CN(CCCC(=O)ON2C(=O)CCC2=O)CCN1CC(O)CC(Cc1ccccc1)C(=O)N(O)C1CCc2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate?

The InChIKey is WXUZJKWMYGXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O8/c1-38(2,3)39-36(48)32-25-40(19-9-14-35(47)51-43-33(45)17-18-34(43)46)20-21-41(32)24-29(44)23-28(22-26-10-5-4-6-11-26)37(49)42(50)31-16-15-27-12-7-8-13-30(27)31/h4-8,10-13,28-29,31-32,44,50H,9,14-25H2,1-3H3,(H,39,48).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate has a molecular weight of 705.85 g/mol, XLogP of 2.79, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[4-benzyl-5-[2,3-dihydro-1H-inden-1-yl(hydroxy)amino]-2-hydroxy-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 87828264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).