(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide

C44H48N10O5 — CID 66645609

IUPAC(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide
SMILESC[C@@H](OCc1ccccc1)C(=O)NC1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H48N10O5/c1-28(59-26-29-12-5-2-6-13-29)42(57)50-35-22-36(39(56)38(35)55)54-27-47-37-40(46-24-34(30-14-7-3-8-15-30)31-16-9-4-10-17-31)51-43(52-41(37)54)53-21-19-33(25-53)49-44(58)48-32-18-11-20-45-23-32/h2-18,20,23,27-28,33-36,38-39,55-56H,19,21-22,24-26H2,1H3,(H,50,57)(H,46,51,52)(H2,48,49,58)/t28-,33-,35?,36-,38-,39+/m1/s1
InChIKeyOXBOEQBIDCVNHQ-RDFMWIBESA-N
MW796.93 g/mol
LogP4.62
Rot. Bonds14

About (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide

(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide (PubChem CID 66645609) has the molecular formula C44H48N10O5 and a molecular weight of 796.93 g/mol. Its IUPAC name is (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide
PubChem CID66645609
Molecular FormulaC44H48N10O5
Molecular Weight796.93 g/mol
Exact Mass796.38
IUPAC Name(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide
SMILESC[C@@H](OCc1ccccc1)C(=O)NC1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H48N10O5/c1-28(59-26-29-12-5-2-6-13-29)42(57)50-35-22-36(39(56)38(35)55)54-27-47-37-40(46-24-34(30-14-7-3-8-15-30)31-16-9-4-10-17-31)51-43(52-41(37)54)53-21-19-33(25-53)49-44(58)48-32-18-11-20-45-23-32/h2-18,20,23,27-28,33-36,38-39,55-56H,19,21-22,24-26H2,1H3,(H,50,57)(H,46,51,52)(H2,48,49,58)/t28-,33-,35?,36-,38-,39+/m1/s1
InChIKeyOXBOEQBIDCVNHQ-RDFMWIBESA-N
XLogP4.62
TPSA191.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.93
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630687
1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;hydrochloride
CID 66630362
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916507
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
3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 24863989
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-[(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
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 67543772
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
1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
CID 23655015
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-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide?
The IUPAC name of (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide (CID 66645609) is (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide.
What is the SMILES notation for (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide?
The canonical SMILES for (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide is C[C@@H](OCc1ccccc1)C(=O)NC1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide?
The InChIKey is OXBOEQBIDCVNHQ-RDFMWIBESA-N. The full InChI is InChI=1S/C44H48N10O5/c1-28(59-26-29-12-5-2-6-13-29)42(57)50-35-22-36(39(56)38(35)55)54-27-47-37-40(46-24-34(30-14-7-3-8-15-30)31-16-9-4-10-17-31)51-43(52-41(37)54)53-21-19-33(25-53)49-44(58)48-32-18-11-20-45-23-32/h2-18,20,23,27-28,33-36,38-39,55-56H,19,21-22,24-26H2,1H3,(H,50,57)(H,46,51,52)(H2,48,49,58)/t28-,33-,35?,36-,38-,39+/m1/s1.
What are the key properties of (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide?
(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide has a molecular weight of 796.93 g/mol, XLogP of 4.62, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide is sourced from PubChem (CID 66645609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).