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

C46H51F3N10O10 — CID 25029654

IUPACmethyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic 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)OC)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C44H50N10O8.C2HF3O2/c1-3-45-39(57)36-34(55)35(56)41(62-36)54-25-47-33-37(46-22-32(26-10-6-4-7-11-26)27-12-8-5-9-13-27)50-43(51-38(33)54)53-21-19-31(24-53)49-44(60)48-30-18-20-52(23-30)40(58)28-14-16-29(17-15-28)42(59)61-2;3-2(4,5)1(6)7/h4-17,25,30-32,34-36,41,55-56H,3,18-24H2,1-2H3,(H,45,57)(H,46,50,51)(H2,48,49,60);(H,6,7)/t30-,31-,34+,35-,36+,41-;/m1./s1
InChIKeyLPFDWTLCRSYYBS-ZPHAHMDSSA-N
MW960.97 g/mol
LogP3.04
Rot. Bonds13

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

methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 25029654) has the molecular formula C46H51F3N10O10 and a molecular weight of 960.97 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID25029654
Molecular FormulaC46H51F3N10O10
Molecular Weight960.97 g/mol
Exact Mass960.37
IUPAC Namemethyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic 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)OC)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C44H50N10O8.C2HF3O2/c1-3-45-39(57)36-34(55)35(56)41(62-36)54-25-47-33-37(46-22-32(26-10-6-4-7-11-26)27-12-8-5-9-13-27)50-43(51-38(33)54)53-21-19-31(24-53)49-44(60)48-30-18-20-52(23-30)40(58)28-14-16-29(17-15-28)42(59)61-2;3-2(4,5)1(6)7/h4-17,25,30-32,34-36,41,55-56H,3,18-24H2,1-2H3,(H,45,57)(H,46,50,51)(H2,48,49,60);(H,6,7)/t30-,31-,34+,35-,36+,41-;/m1./s1
InChIKeyLPFDWTLCRSYYBS-ZPHAHMDSSA-N
XLogP3.04
TPSA262.70 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.97
LogP ≤ 53.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid 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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid (CID 25029654) is methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic 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)OC)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O.O=C(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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is LPFDWTLCRSYYBS-ZPHAHMDSSA-N. The full InChI is InChI=1S/C44H50N10O8.C2HF3O2/c1-3-45-39(57)36-34(55)35(56)41(62-36)54-25-47-33-37(46-22-32(26-10-6-4-7-11-26)27-12-8-5-9-13-27)50-43(51-38(33)54)53-21-19-31(24-53)49-44(60)48-30-18-20-52(23-30)40(58)28-14-16-29(17-15-28)42(59)61-2;3-2(4,5)1(6)7/h4-17,25,30-32,34-36,41,55-56H,3,18-24H2,1-2H3,(H,45,57)(H,46,50,51)(H2,48,49,60);(H,6,7)/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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 4-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 960.97 g/mol, XLogP of 3.04, 13 rotatable bonds, 7 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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25029654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).