benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C49H58F3N11O10 — CID 25027619

About benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25027619) has the molecular formula C49H58F3N11O10 and a molecular weight of 1018.06 g/mol. Its IUPAC name is benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 25027619
• Molecular Formula: C49H58F3N11O10
• Molecular Weight: 1018.06 g/mol
• Exact Mass: 1017.43
• IUPAC Name: benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: O=C(N[C@@H]1CCN(C(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)C1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C47H57N11O8.C2HF3O2/c59-27-37-39(60)40(61)43(66-37)58-29-49-38-41(48-24-36(31-12-6-2-7-13-31)32-14-8-3-9-15-32)53-44(54-42(38)58)56-22-18-34(25-56)50-45(62)51-35-19-23-57(26-35)46(63)52-33-16-20-55(21-17-33)47(64)65-28-30-10-4-1-5-11-30;3-2(4,5)1(6)7/h1-15,29,33-37,39-40,43,59-61H,16-28H2,(H,52,63)(H,48,53,54)(H2,50,51,62);(H,6,7)/t34-,35-,37-,39-,40-,43-;/m1./s1
• InChIKey: GWICABVYIQLRQT-IIBLSBSQSA-N
• XLogP: 3.78
• TPSA: 269.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.06
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 25027619) is benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CCN(C(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)C1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is GWICABVYIQLRQT-IIBLSBSQSA-N. The full InChI is InChI=1S/C47H57N11O8.C2HF3O2/c59-27-37-39(60)40(61)43(66-37)58-29-49-38-41(48-24-36(31-12-6-2-7-13-31)32-14-8-3-9-15-32)53-44(54-42(38)58)56-22-18-34(25-56)50-45(62)51-35-19-23-57(26-35)46(63)52-33-16-20-55(21-17-33)47(64)65-28-30-10-4-1-5-11-30;3-2(4,5)1(6)7/h1-15,29,33-37,39-40,43,59-61H,16-28H2,(H,52,63)(H,48,53,54)(H2,50,51,62);(H,6,7)/t34-,35-,37-,39-,40-,43-;/m1./s1.

What are the key properties of benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1018.06 g/mol, XLogP of 3.78, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25027619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).