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]benzoic acid;2,2,2-trifluoroacetic acid

C45H49F3N10O10 — CID 25029656

IUPAC4-[(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]benzoic acid;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)O)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C43H48N10O8.C2HF3O2/c1-2-44-38(56)35-33(54)34(55)40(61-35)53-24-46-32-36(45-21-31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)49-42(50-37(32)53)52-20-18-30(23-52)48-43(60)47-29-17-19-51(22-29)39(57)27-13-15-28(16-14-27)41(58)59;3-2(4,5)1(6)7/h3-16,24,29-31,33-35,40,54-55H,2,17-23H2,1H3,(H,44,56)(H,58,59)(H,45,49,50)(H2,47,48,60);(H,6,7)/t29-,30-,33+,34-,35+,40-;/m1./s1
InChIKeyKCQBXNWNUHJVPB-PKYMEAQQSA-N
MW946.94 g/mol
LogP2.95
Rot. Bonds13

About 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]benzoic acid;2,2,2-trifluoroacetic acid

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]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25029656) has the molecular formula C45H49F3N10O10 and a molecular weight of 946.94 g/mol. Its IUPAC name is 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]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(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]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID25029656
Molecular FormulaC45H49F3N10O10
Molecular Weight946.94 g/mol
Exact Mass946.36
IUPAC Name4-[(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]benzoic acid;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)O)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C43H48N10O8.C2HF3O2/c1-2-44-38(56)35-33(54)34(55)40(61-35)53-24-46-32-36(45-21-31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)49-42(50-37(32)53)52-20-18-30(23-52)48-43(60)47-29-17-19-51(22-29)39(57)27-13-15-28(16-14-27)41(58)59;3-2(4,5)1(6)7/h3-16,24,29-31,33-35,40,54-55H,2,17-23H2,1H3,(H,44,56)(H,58,59)(H,45,49,50)(H2,47,48,60);(H,6,7)/t29-,30-,33+,34-,35+,40-;/m1./s1
InChIKeyKCQBXNWNUHJVPB-PKYMEAQQSA-N
XLogP2.95
TPSA273.70 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.94
LogP ≤ 52.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 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]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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]benzoic acid;2,2,2-trifluoroacetic acid (CID 25029656) is 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]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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]benzoic acid;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)O)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O.O=C(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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KCQBXNWNUHJVPB-PKYMEAQQSA-N. The full InChI is InChI=1S/C43H48N10O8.C2HF3O2/c1-2-44-38(56)35-33(54)34(55)40(61-35)53-24-46-32-36(45-21-31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)49-42(50-37(32)53)52-20-18-30(23-52)48-43(60)47-29-17-19-51(22-29)39(57)27-13-15-28(16-14-27)41(58)59;3-2(4,5)1(6)7/h3-16,24,29-31,33-35,40,54-55H,2,17-23H2,1H3,(H,44,56)(H,58,59)(H,45,49,50)(H2,47,48,60);(H,6,7)/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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid;2,2,2-trifluoroacetic acid?
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]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 946.94 g/mol, XLogP of 2.95, 13 rotatable bonds, 8 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)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25029656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).