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

C45H67N9O3 — CID 144762894

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

[(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate (PubChem CID 144762894) has the molecular formula C45H67N9O3 and a molecular weight of 782.09 g/mol. Its IUPAC name is [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate
• PubChem CID: 144762894
• Molecular Formula: C45H67N9O3
• Molecular Weight: 782.09 g/mol
• Exact Mass: 781.54
• IUPAC Name: [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)OC[C@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C45H67N9O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-40(55)46-30-32-53(5)33-31-47-45(56)57-35-39(7-2)50-44-51-42(48-34-38-27-24-23-25-28-38)41-43(52-44)54(36-49-41)37(3)4/h8-9,11-12,14-15,17-18,20-21,23-25,27-28,36-37,39H,6-7,10,13,16,19,22,26,29-35H2,1-5H3,(H,46,55)(H,47,56)(H2,48,50,51,52)/b9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m0/s1
• InChIKey: JSAKVTAECNEGKI-ZNWQODOBSA-N
• XLogP: 8.91
• TPSA: 138.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.09
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
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 [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate?

The IUPAC name of [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate (CID 144762894) is [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate.

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

The canonical SMILES for [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)OC[C@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.

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

The InChIKey is JSAKVTAECNEGKI-ZNWQODOBSA-N. The full InChI is InChI=1S/C45H67N9O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-40(55)46-30-32-53(5)33-31-47-45(56)57-35-39(7-2)50-44-51-42(48-34-38-27-24-23-25-28-38)41-43(52-44)54(36-49-41)37(3)4/h8-9,11-12,14-15,17-18,20-21,23-25,27-28,36-37,39H,6-7,10,13,16,19,22,26,29-35H2,1-5H3,(H,46,55)(H,47,56)(H2,48,50,51,52)/b9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m0/s1.

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

[(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate has a molecular weight of 782.09 g/mol, XLogP of 8.91, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 144762894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).