tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate

C35H44N6O6 — CID 157497288

IUPACtert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(CC(c1ccccc1)c1ccccc1)c1nc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C35H44N6O6/c1-21(17-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27-28-31(41(20-36-28)32-30(44)29(43)26(19-42)46-32)39-33(38-27)40-16-15-24(18-40)37-34(45)47-35(2,3)4/h5-14,20-21,24-26,29-30,32,42-44H,15-19H2,1-4H3,(H,37,45)/t21?,24-,26+,29+,30+,32+/m0/s1
InChIKeyBXZGFKAPSWDGGN-KSOSWRCZSA-N
MW644.77 g/mol
LogP3.87
Rot. Bonds9

About tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 157497288) has the molecular formula C35H44N6O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID157497288
Molecular FormulaC35H44N6O6
Molecular Weight644.77 g/mol
Exact Mass644.33
IUPAC Nametert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(CC(c1ccccc1)c1ccccc1)c1nc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C35H44N6O6/c1-21(17-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27-28-31(41(20-36-28)32-30(44)29(43)26(19-42)46-32)39-33(38-27)40-16-15-24(18-40)37-34(45)47-35(2,3)4/h5-14,20-21,24-26,29-30,32,42-44H,15-19H2,1-4H3,(H,37,45)/t21?,24-,26+,29+,30+,32+/m0/s1
InChIKeyBXZGFKAPSWDGGN-KSOSWRCZSA-N
XLogP3.87
TPSA155.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

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
tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate
CID 66633761
tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 66629816
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848321
(2R,5R)-2-[6-amino-2-(2-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67868540
[[1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87240153
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848320
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3S)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11848897
tert-butyl N-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
CID 66631021
tert-butyl 5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25027155
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 123976458
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
CID 68961414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate (CID 157497288) is tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate is CC(CC(c1ccccc1)c1ccccc1)c1nc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is BXZGFKAPSWDGGN-KSOSWRCZSA-N. The full InChI is InChI=1S/C35H44N6O6/c1-21(17-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27-28-31(41(20-36-28)32-30(44)29(43)26(19-42)46-32)39-33(38-27)40-16-15-24(18-40)37-34(45)47-35(2,3)4/h5-14,20-21,24-26,29-30,32,42-44H,15-19H2,1-4H3,(H,37,45)/t21?,24-,26+,29+,30+,32+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 644.77 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4,4-diphenylbutan-2-yl)purin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 157497288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).