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

C49H56F3N11O9 — CID 87636852

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

benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 87636852) has the molecular formula C49H56F3N11O9 and a molecular weight of 1000.05 g/mol. Its IUPAC name is benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 87636852
• Molecular Formula: C49H56F3N11O9
• Molecular Weight: 1000.05 g/mol
• Exact Mass: 999.42
• IUPAC Name: benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
• 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](COC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)c3n2)C1
• InChI: InChI=1S/C49H56F3N11O9/c50-49(51,52)44(66)70-28-37-39(64)40(65)43(72-37)63-29-54-38-41(53-24-36(31-12-6-2-7-13-31)32-14-8-3-9-15-32)58-45(59-42(38)63)61-22-18-34(25-61)55-46(67)56-35-19-23-62(26-35)47(68)57-33-16-20-60(21-17-33)48(69)71-27-30-10-4-1-5-11-30/h1-15,29,33-37,39-40,43,64-65H,16-28H2,(H,57,68)(H,53,58,59)(H2,55,56,67)/t34-,35-,37-,39-,40-,43-/m1/s1
• InChIKey: ZCVHUSBUIPHHST-FRBPXBGFSA-N
• XLogP: 4.26
• TPSA: 237.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
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-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate (CID 87636852) is benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate 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](COC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)c3n2)C1.

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

The InChIKey is ZCVHUSBUIPHHST-FRBPXBGFSA-N. The full InChI is InChI=1S/C49H56F3N11O9/c50-49(51,52)44(66)70-28-37-39(64)40(65)43(72-37)63-29-54-38-41(53-24-36(31-12-6-2-7-13-31)32-14-8-3-9-15-32)58-45(59-42(38)63)61-22-18-34(25-61)55-46(67)56-35-19-23-62(26-35)47(68)57-33-16-20-60(21-17-33)48(69)71-27-30-10-4-1-5-11-30/h1-15,29,33-37,39-40,43,64-65H,16-28H2,(H,57,68)(H,53,58,59)(H2,55,56,67)/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-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate?

benzyl 4-[[(3R)-3-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 1000.05 g/mol, XLogP of 4.26, 14 rotatable bonds, 6 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-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 87636852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).