2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate

C44H65N9O3 — CID 123339570

About 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate (PubChem CID 123339570) has the molecular formula C44H65N9O3 and a molecular weight of 768.06 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate
• PubChem CID: 123339570
• Molecular Formula: C44H65N9O3
• Molecular Weight: 768.06 g/mol
• Exact Mass: 767.52
• IUPAC Name: 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNCCNC(=O)OCC(CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C44H65N9O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-39(54)46-31-29-45-30-32-47-44(55)56-34-38(6-2)50-43-51-41(48-33-37-26-23-22-24-27-37)40-42(52-43)53(35-49-40)36(3)4/h7-8,10-11,13-14,16-17,19-20,22-24,26-27,35-36,38,45H,5-6,9,12,15,18,21,25,28-34H2,1-4H3,(H,46,54)(H,47,55)(H2,48,50,51,52)
• InChIKey: WYUACQOCIVQFBF-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 147.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.06
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate (CID 123339570) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate.

What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNCCNC(=O)OCC(CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.

What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

The InChIKey is WYUACQOCIVQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N9O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-39(54)46-31-29-45-30-32-47-44(55)56-34-38(6-2)50-43-51-41(48-33-37-26-23-22-24-27-37)40-42(52-43)53(35-49-40)36(3)4/h7-8,10-11,13-14,16-17,19-20,22-24,26-27,35-36,38,45H,5-6,9,12,15,18,21,25,28-34H2,1-4H3,(H,46,54)(H,47,55)(H2,48,50,51,52).

What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate has a molecular weight of 768.06 g/mol, XLogP of 8.56, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate is sourced from PubChem (CID 123339570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).