methyl 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]benzoate

C46H49F3N10O9 — CID 87594367

IUPACmethyl 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]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)cc6)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C46H49F3N10O9/c1-3-50-39(61)36-35(68-43(64)46(47,48)49)34(60)41(67-36)59-25-52-33-37(51-22-32(26-10-6-4-7-11-26)27-12-8-5-9-13-27)55-44(56-38(33)59)58-21-19-31(24-58)54-45(65)53-30-18-20-57(23-30)40(62)28-14-16-29(17-15-28)42(63)66-2/h4-17,25,30-32,34-36,41,60H,3,18-24H2,1-2H3,(H,50,61)(H,51,55,56)(H2,53,54,65)/t30-,31-,34-,35+,36+,41-/m1/s1
InChIKeyJOIRAHRYOWWELA-NMKFQZOJSA-N
MW942.95 g/mol
LogP3.52
Rot. Bonds14

About methyl 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]benzoate

methyl 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]benzoate (PubChem CID 87594367) has the molecular formula C46H49F3N10O9 and a molecular weight of 942.95 g/mol. Its IUPAC name is methyl 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]benzoate.

Molecular Properties

Compound Namemethyl 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]benzoate
PubChem CID87594367
Molecular FormulaC46H49F3N10O9
Molecular Weight942.95 g/mol
Exact Mass942.36
IUPAC Namemethyl 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]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)cc6)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C46H49F3N10O9/c1-3-50-39(61)36-35(68-43(64)46(47,48)49)34(60)41(67-36)59-25-52-33-37(51-22-32(26-10-6-4-7-11-26)27-12-8-5-9-13-27)55-44(56-38(33)59)58-21-19-31(24-58)54-45(65)53-30-18-20-57(23-30)40(62)28-14-16-29(17-15-28)42(63)66-2/h4-17,25,30-32,34-36,41,60H,3,18-24H2,1-2H3,(H,50,61)(H,51,55,56)(H2,53,54,65)/t30-,31-,34-,35+,36+,41-/m1/s1
InChIKeyJOIRAHRYOWWELA-NMKFQZOJSA-N
XLogP3.52
TPSA231.47 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.95
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze methyl 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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]benzoate?
The IUPAC name of methyl 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]benzoate (CID 87594367) is methyl 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]benzoate.
What is the SMILES notation for methyl 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]benzoate?
The canonical SMILES for methyl 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]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)cc6)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of methyl 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]benzoate?
The InChIKey is JOIRAHRYOWWELA-NMKFQZOJSA-N. The full InChI is InChI=1S/C46H49F3N10O9/c1-3-50-39(61)36-35(68-43(64)46(47,48)49)34(60)41(67-36)59-25-52-33-37(51-22-32(26-10-6-4-7-11-26)27-12-8-5-9-13-27)55-44(56-38(33)59)58-21-19-31(24-58)54-45(65)53-30-18-20-57(23-30)40(62)28-14-16-29(17-15-28)42(63)66-2/h4-17,25,30-32,34-36,41,60H,3,18-24H2,1-2H3,(H,50,61)(H,51,55,56)(H2,53,54,65)/t30-,31-,34-,35+,36+,41-/m1/s1.
What are the key properties of methyl 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]benzoate?
methyl 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]benzoate has a molecular weight of 942.95 g/mol, XLogP of 3.52, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]benzoate is sourced from PubChem (CID 87594367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).