(2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate

C41H50N6O8 — CID 58841834

About (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 58841834) has the molecular formula C41H50N6O8 and a molecular weight of 754.89 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 58841834
• Molecular Formula: C41H50N6O8
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.37
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccc(C(=O)ON3C(=O)CCC3=O)n2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C41H50N6O8/c1-41(2,3)44-39(53)33-25-45(23-29-13-9-15-32(42-29)40(54)55-47-35(50)16-17-36(47)51)18-19-46(33)24-30(48)21-28(20-26-10-5-4-6-11-26)38(52)43-37-31-14-8-7-12-27(31)22-34(37)49/h4-15,28,30,33-34,37,48-49H,16-25H2,1-3H3,(H,43,52)(H,44,53)/t28-,30+,33+,34-,37+/m1/s1
• InChIKey: CWJBEMPEDBLVGG-PDXWNCQRSA-N
• XLogP: 2.09
• TPSA: 181.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate (CID 58841834) is (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccc(C(=O)ON3C(=O)CCC3=O)n2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate?

The InChIKey is CWJBEMPEDBLVGG-PDXWNCQRSA-N. The full InChI is InChI=1S/C41H50N6O8/c1-41(2,3)44-39(53)33-25-45(23-29-13-9-15-32(42-29)40(54)55-47-35(50)16-17-36(47)51)18-19-46(33)24-30(48)21-28(20-26-10-5-4-6-11-26)38(52)43-37-31-14-8-7-12-27(31)22-34(37)49/h4-15,28,30,33-34,37,48-49H,16-25H2,1-3H3,(H,43,52)(H,44,53)/t28-,30+,33+,34-,37+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 754.89 g/mol, XLogP of 2.09, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58841834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).