[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate

C38H59N7O2 — CID 91032627

IUPAC[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(46)47-29-33(6-2)42-37-43-35(40-28-32-25-22-21-23-26-32)34-36(44-37)45(30-41-34)31(3)4/h10-11,13-14,21-23,25-26,30-31,33H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,46)(H2,40,42,43,44)/t33-/m1/s1
InChIKeyLGXBJGZGRHXIHA-MGBGTMOVSA-N
MW645.94 g/mol
LogP9.75
Rot. Bonds24

About [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate

[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate (PubChem CID 91032627) has the molecular formula C38H59N7O2 and a molecular weight of 645.94 g/mol. Its IUPAC name is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate.

Molecular Properties

Compound Name[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate
PubChem CID91032627
Molecular FormulaC38H59N7O2
Molecular Weight645.94 g/mol
Exact Mass645.47
IUPAC Name[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(46)47-29-33(6-2)42-37-43-35(40-28-32-25-22-21-23-26-32)34-36(44-37)45(30-41-34)31(3)4/h10-11,13-14,21-23,25-26,30-31,33H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,46)(H2,40,42,43,44)/t33-/m1/s1
InChIKeyLGXBJGZGRHXIHA-MGBGTMOVSA-N
XLogP9.75
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.94
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate?
The IUPAC name of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate (CID 91032627) is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate.
What is the SMILES notation for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate?
The canonical SMILES for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate is CCCCCC=CCC=CCCCCCCCCNC(=O)OC[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate?
The InChIKey is LGXBJGZGRHXIHA-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H59N7O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-39-38(46)47-29-33(6-2)42-37-43-35(40-28-32-25-22-21-23-26-32)34-36(44-37)45(30-41-34)31(3)4/h10-11,13-14,21-23,25-26,30-31,33H,5-9,12,15-20,24,27-29H2,1-4H3,(H,39,46)(H2,40,42,43,44)/t33-/m1/s1.
What are the key properties of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate?
[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate has a molecular weight of 645.94 g/mol, XLogP of 9.75, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-octadeca-9,12-dienylcarbamate is sourced from PubChem (CID 91032627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).