(2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate

C45H47F3N10O9 — CID 87637303

IUPAC(2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(C(=O)c6ccc(C(=O)OC(=O)C(F)(F)F)cc6)C5)C4)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C45H47F3N10O9/c1-2-49-38(61)35-33(59)34(60)40(66-35)58-24-51-32-36(50-21-31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)54-43(55-37(32)58)57-20-18-30(23-57)53-44(65)52-29-17-19-56(22-29)39(62)27-13-15-28(16-14-27)41(63)67-42(64)45(46,47)48/h3-16,24,29-31,33-35,40,59-60H,2,17-23H2,1H3,(H,49,61)(H,50,54,55)(H2,52,53,65)/t29-,30-,33+,34+,35+,40-/m1/s1
InChIKeyPEKNHDKFEKIPLG-LUSAFUPBSA-N
MW928.93 g/mol
LogP2.86
Rot. Bonds13

About (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate

(2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate (PubChem CID 87637303) has the molecular formula C45H47F3N10O9 and a molecular weight of 928.93 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate
PubChem CID87637303
Molecular FormulaC45H47F3N10O9
Molecular Weight928.93 g/mol
Exact Mass928.35
IUPAC Name(2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(C(=O)c6ccc(C(=O)OC(=O)C(F)(F)F)cc6)C5)C4)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C45H47F3N10O9/c1-2-49-38(61)35-33(59)34(60)40(66-35)58-24-51-32-36(50-21-31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)54-43(55-37(32)58)57-20-18-30(23-57)53-44(65)52-29-17-19-56(22-29)39(62)27-13-15-28(16-14-27)41(63)67-42(64)45(46,47)48/h3-16,24,29-31,33-35,40,59-60H,2,17-23H2,1H3,(H,49,61)(H,50,54,55)(H2,52,53,65)/t29-,30-,33+,34+,35+,40-/m1/s1
InChIKeyPEKNHDKFEKIPLG-LUSAFUPBSA-N
XLogP2.86
TPSA242.47 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.93
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate (CID 87637303) is (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(C(=O)c6ccc(C(=O)OC(=O)C(F)(F)F)cc6)C5)C4)nc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate?
The InChIKey is PEKNHDKFEKIPLG-LUSAFUPBSA-N. The full InChI is InChI=1S/C45H47F3N10O9/c1-2-49-38(61)35-33(59)34(60)40(66-35)58-24-51-32-36(50-21-31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)54-43(55-37(32)58)57-20-18-30(23-57)53-44(65)52-29-17-19-56(22-29)39(62)27-13-15-28(16-14-27)41(63)67-42(64)45(46,47)48/h3-16,24,29-31,33-35,40,59-60H,2,17-23H2,1H3,(H,49,61)(H,50,54,55)(H2,52,53,65)/t29-,30-,33+,34+,35+,40-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate?
(2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate has a molecular weight of 928.93 g/mol, XLogP of 2.86, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 87637303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).