tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate

C35H44N8O6 — CID 66645846

About tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 66645846) has the molecular formula C35H44N8O6 and a molecular weight of 672.79 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 66645846
• Molecular Formula: C35H44N8O6
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.34
• IUPAC Name: tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H44N8O6/c1-5-36-31(46)28-26(44)27(45)32(48-28)43-20-38-25-29(37-18-24(21-12-8-6-9-13-21)22-14-10-7-11-15-22)40-33(41-30(25)43)42-17-16-23(19-42)39-34(47)49-35(2,3)4/h6-15,20,23-24,26-28,32,44-45H,5,16-19H2,1-4H3,(H,36,46)(H,39,47)(H,37,40,41)/t23-,26+,27-,28+,32?/m1/s1
• InChIKey: VTZNTPXHPQNNOC-PGPXMDMFSA-N
• XLogP: 2.93
• TPSA: 175.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate (CID 66645846) is tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate is CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)OC(C)(C)C)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is VTZNTPXHPQNNOC-PGPXMDMFSA-N. The full InChI is InChI=1S/C35H44N8O6/c1-5-36-31(46)28-26(44)27(45)32(48-28)43-20-38-25-29(37-18-24(21-12-8-6-9-13-21)22-14-10-7-11-15-22)40-33(41-30(25)43)42-17-16-23(19-42)39-34(47)49-35(2,3)4/h6-15,20,23-24,26-28,32,44-45H,5,16-19H2,1-4H3,(H,36,46)(H,39,47)(H,37,40,41)/t23-,26+,27-,28+,32?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 672.79 g/mol, XLogP of 2.93, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66645846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).