tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate

C43H52N8O6 — CID 66633761

IUPACtert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(OCc1ccccc1)C(=O)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)OC(C)(C)C)C4)nc32)C(O)C1O
InChIInChI=1S/C43H52N8O6/c1-27(56-25-28-14-8-5-9-15-28)40(54)47-33-22-34(37(53)36(33)52)51-26-45-35-38(44-23-32(29-16-10-6-11-17-29)30-18-12-7-13-19-30)48-41(49-39(35)51)50-21-20-31(24-50)46-42(55)57-43(2,3)4/h5-19,26-27,31-34,36-37,52-53H,20-25H2,1-4H3,(H,46,55)(H,47,54)(H,44,48,49)
InChIKeyOOUUMFIJRROWOO-UHFFFAOYSA-N
MW776.94 g/mol
LogP4.93
Rot. Bonds13

About tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 66633761) has the molecular formula C43H52N8O6 and a molecular weight of 776.94 g/mol. Its IUPAC name is tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID66633761
Molecular FormulaC43H52N8O6
Molecular Weight776.94 g/mol
Exact Mass776.40
IUPAC Nametert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(OCc1ccccc1)C(=O)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)OC(C)(C)C)C4)nc32)C(O)C1O
InChIInChI=1S/C43H52N8O6/c1-27(56-25-28-14-8-5-9-15-28)40(54)47-33-22-34(37(53)36(33)52)51-26-45-35-38(44-23-32(29-16-10-6-11-17-29)30-18-12-7-13-19-30)48-41(49-39(35)51)50-21-20-31(24-50)46-42(55)57-43(2,3)4/h5-19,26-27,31-34,36-37,52-53H,20-25H2,1-4H3,(H,46,55)(H,47,54)(H,44,48,49)
InChIKeyOOUUMFIJRROWOO-UHFFFAOYSA-N
XLogP4.93
TPSA175.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

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
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
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-acetylpyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59419012
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994
methyl 4-[3-[[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate
CID 66630836
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
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
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24863812
N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771618
N-[(1R,2R,3S,4S)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;methane
CID 158361282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate is CC(OCc1ccccc1)C(=O)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)OC(C)(C)C)C4)nc32)C(O)C1O.
What is the InChIKey of tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is OOUUMFIJRROWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N8O6/c1-27(56-25-28-14-8-5-9-15-28)40(54)47-33-22-34(37(53)36(33)52)51-26-45-35-38(44-23-32(29-16-10-6-11-17-29)30-18-12-7-13-19-30)48-41(49-39(35)51)50-21-20-31(24-50)46-42(55)57-43(2,3)4/h5-19,26-27,31-34,36-37,52-53H,20-25H2,1-4H3,(H,46,55)(H,47,54)(H,44,48,49).
What are the key properties of tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 4.93, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66633761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).