N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C36H44Cl2N10O5 — CID 68924613

IUPACN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H44Cl2N10O5/c1-2-28(49)44-26-15-27(31(51)30(26)50)48-19-41-29-32(40-18-36(53,20-3-7-22(37)8-4-20)21-5-9-23(38)10-6-21)45-34(46-33(29)48)47-14-12-25(17-47)43-35(52)42-24-11-13-39-16-24/h3-10,19,24-27,30-31,39,50-51,53H,2,11-18H2,1H3,(H,44,49)(H,40,45,46)(H2,42,43,52)/t24-,25-,26+,27-,30-,31+/m1/s1
InChIKeyGRAHSASEAXLKOT-OGVMMJPESA-N
MW767.72 g/mol
LogP2.28
Rot. Bonds11

About N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 68924613) has the molecular formula C36H44Cl2N10O5 and a molecular weight of 767.72 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID68924613
Molecular FormulaC36H44Cl2N10O5
Molecular Weight767.72 g/mol
Exact Mass766.29
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H44Cl2N10O5/c1-2-28(49)44-26-15-27(31(51)30(26)50)48-19-41-29-32(40-18-36(53,20-3-7-22(37)8-4-20)21-5-9-23(38)10-6-21)45-34(46-33(29)48)47-14-12-25(17-47)43-35(52)42-24-11-13-39-16-24/h3-10,19,24-27,30-31,39,50-51,53H,2,11-18H2,1H3,(H,44,49)(H,40,45,46)(H2,42,43,52)/t24-,25-,26+,27-,30-,31+/m1/s1
InChIKeyGRAHSASEAXLKOT-OGVMMJPESA-N
XLogP2.28
TPSA201.82 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.72
LogP ≤ 52.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 68922140
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66629757
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-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11505694
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[2-(4-methoxyphenyl)-2-phenylethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]cyclopentyl]propanamide
CID 68921212
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(2-hydroxy-2,2-diphenylethyl)amino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]cyclopentyl]propanamide
CID 68923978
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
[(1S,2R,3S,5R)-2-hydroxy-5-[6-(naphthalen-1-ylmethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019364
N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68921523
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(2-hydroxy-2,2-diphenylethyl)amino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
CID 66645698
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-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
CID 66630992

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 68924613) is N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is GRAHSASEAXLKOT-OGVMMJPESA-N. The full InChI is InChI=1S/C36H44Cl2N10O5/c1-2-28(49)44-26-15-27(31(51)30(26)50)48-19-41-29-32(40-18-36(53,20-3-7-22(37)8-4-20)21-5-9-23(38)10-6-21)45-34(46-33(29)48)47-14-12-25(17-47)43-35(52)42-24-11-13-39-16-24/h3-10,19,24-27,30-31,39,50-51,53H,2,11-18H2,1H3,(H,44,49)(H,40,45,46)(H2,42,43,52)/t24-,25-,26+,27-,30-,31+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 767.72 g/mol, XLogP of 2.28, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 68924613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).