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

C45H47F3N10O9 — CID 87637302

IUPAC4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid
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)O)cc6)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C45H47F3N10O9/c1-2-49-38(60)35-34(67-42(64)45(46,47)48)33(59)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(61)27-13-15-28(16-14-27)41(62)63/h3-16,24,29-31,33-35,40,59H,2,17-23H2,1H3,(H,49,60)(H,62,63)(H,50,54,55)(H2,52,53,65)/t29-,30-,33-,34+,35+,40-/m1/s1
InChIKeyIECFGQCGICIFKA-GPNDWVMWSA-N
MW928.93 g/mol
LogP3.43
Rot. Bonds14

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

4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 87637302) has the molecular formula C45H47F3N10O9 and a molecular weight of 928.93 g/mol. Its IUPAC name is 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid
PubChem CID87637302
Molecular FormulaC45H47F3N10O9
Molecular Weight928.93 g/mol
Exact Mass928.35
IUPAC Name4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid
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)O)cc6)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C45H47F3N10O9/c1-2-49-38(60)35-34(67-42(64)45(46,47)48)33(59)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(61)27-13-15-28(16-14-27)41(62)63/h3-16,24,29-31,33-35,40,59H,2,17-23H2,1H3,(H,49,60)(H,62,63)(H,50,54,55)(H2,52,53,65)/t29-,30-,33-,34+,35+,40-/m1/s1
InChIKeyIECFGQCGICIFKA-GPNDWVMWSA-N
XLogP3.43
TPSA242.47 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.93
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid (CID 87637302) is 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid 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)O)cc6)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is IECFGQCGICIFKA-GPNDWVMWSA-N. The full InChI is InChI=1S/C45H47F3N10O9/c1-2-49-38(60)35-34(67-42(64)45(46,47)48)33(59)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(61)27-13-15-28(16-14-27)41(62)63/h3-16,24,29-31,33-35,40,59H,2,17-23H2,1H3,(H,49,60)(H,62,63)(H,50,54,55)(H2,52,53,65)/t29-,30-,33-,34+,35+,40-/m1/s1.
What are the key properties of 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid?
4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 928.93 g/mol, XLogP of 3.43, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3-hydroxy-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 87637302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).