[1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate

C50H71N5O12 — CID 20742875

About [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate

[1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate (PubChem CID 20742875) has the molecular formula C50H71N5O12 and a molecular weight of 934.14 g/mol. Its IUPAC name is [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate.

Molecular Properties

• Compound Name: [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
• PubChem CID: 20742875
• Molecular Formula: C50H71N5O12
• Molecular Weight: 934.14 g/mol
• Exact Mass: 933.51
• IUPAC Name: [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
• SMILES: COCCOCCOCC(=O)OC(CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1OC(=O)COCCOCCOC)CN1CCN(Cc2cccnc2)CC1C(=O)NC(C)(C)C
• InChI: InChI=1S/C50H71N5O12/c1-50(2,3)53-49(59)43-34-54(32-38-14-11-17-51-31-38)18-19-55(43)33-41(66-45(56)35-64-26-24-62-22-20-60-4)29-40(28-37-12-7-6-8-13-37)48(58)52-47-42-16-10-9-15-39(42)30-44(47)67-46(57)36-65-27-25-63-23-21-61-5/h6-17,31,40-41,43-44,47H,18-30,32-36H2,1-5H3,(H,52,58)(H,53,59)
• InChIKey: BGNMEYJTYKSJJR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 185.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.14
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?

The IUPAC name of [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate (CID 20742875) is [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate.

What is the SMILES notation for [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?

The canonical SMILES for [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate is COCCOCCOCC(=O)OC(CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1OC(=O)COCCOCCOC)CN1CCN(Cc2cccnc2)CC1C(=O)NC(C)(C)C.

What is the InChIKey of [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?

The InChIKey is BGNMEYJTYKSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H71N5O12/c1-50(2,3)53-49(59)43-34-54(32-38-14-11-17-51-31-38)18-19-55(43)33-41(66-45(56)35-64-26-24-62-22-20-60-4)29-40(28-37-12-7-6-8-13-37)48(58)52-47-42-16-10-9-15-39(42)30-44(47)67-46(57)36-65-27-25-63-23-21-61-5/h6-17,31,40-41,43-44,47H,18-30,32-36H2,1-5H3,(H,52,58)(H,53,59).

What are the key properties of [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?

[1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate has a molecular weight of 934.14 g/mol, XLogP of 3.33, 29 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-benzyl-5-[2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 20742875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).