N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

C42H52N10O6 — CID 58681714

About N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (PubChem CID 58681714) has the molecular formula C42H52N10O6 and a molecular weight of 792.94 g/mol. Its IUPAC name is N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
• PubChem CID: 58681714
• Molecular Formula: C42H52N10O6
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.41
• IUPAC Name: N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
• SMILES: CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(Cc4ccccc4)C(C)C)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C42H52N10O6/c1-4-43-39(55)35-33(53)34(54)41(58-35)52-26-48-32-36(47-24-31(29-16-10-6-11-17-29)30-18-12-7-13-19-30)49-37(50-38(32)52)40(56)44-20-21-45-42(57)46-22-23-51(27(2)3)25-28-14-8-5-9-15-28/h5-19,26-27,31,33-35,41,53-54H,4,20-25H2,1-3H3,(H,43,55)(H,44,56)(H2,45,46,57)(H,47,49,50)/t33-,34+,35-,41?/m0/s1
• InChIKey: QKXVUOVFHQAFIS-RHUFENMOSA-N
• XLogP: 2.77
• TPSA: 207.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?

The IUPAC name of N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (CID 58681714) is N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.

What is the SMILES notation for N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?

The canonical SMILES for N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(Cc4ccccc4)C(C)C)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?

The InChIKey is QKXVUOVFHQAFIS-RHUFENMOSA-N. The full InChI is InChI=1S/C42H52N10O6/c1-4-43-39(55)35-33(53)34(54)41(58-35)52-26-48-32-36(47-24-31(29-16-10-6-11-17-29)30-18-12-7-13-19-30)49-37(50-38(32)52)40(56)44-20-21-45-42(57)46-22-23-51(27(2)3)25-28-14-8-5-9-15-28/h5-19,26-27,31,33-35,41,53-54H,4,20-25H2,1-3H3,(H,43,55)(H,44,56)(H2,45,46,57)(H,47,49,50)/t33-,34+,35-,41?/m0/s1.

What are the key properties of N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?

N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide has a molecular weight of 792.94 g/mol, XLogP of 2.77, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is sourced from PubChem (CID 58681714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).