N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C38H43N9O8 — CID 66630870

IUPACN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CCC(NC(=O)NCc5cccc(O)c5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H43N9O8/c48-19-31(52)43-29-15-30(34(54)33(29)53)47-20-41-32-35(39-17-28(22-4-8-25(49)9-5-22)23-6-10-26(50)11-7-23)44-37(45-36(32)47)46-13-12-24(18-46)42-38(55)40-16-21-2-1-3-27(51)14-21/h1-11,14,20,24,28-30,33-34,48-51,53-54H,12-13,15-19H2,(H,43,52)(H,39,44,45)(H2,40,42,55)/t24?,29-,30+,33+,34-/m0/s1
InChIKeyDMQZFPKVIZKBDJ-CLDCFSRESA-N
MW753.82 g/mol
LogP1.41
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 66630870) has the molecular formula C38H43N9O8 and a molecular weight of 753.82 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID66630870
Molecular FormulaC38H43N9O8
Molecular Weight753.82 g/mol
Exact Mass753.32
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CCC(NC(=O)NCc5cccc(O)c5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H43N9O8/c48-19-31(52)43-29-15-30(34(54)33(29)53)47-20-41-32-35(39-17-28(22-4-8-25(49)9-5-22)23-6-10-26(50)11-7-23)44-37(45-36(32)47)46-13-12-24(18-46)42-38(55)40-16-21-2-1-3-27(51)14-21/h1-11,14,20,24,28-30,33-34,48-51,53-54H,12-13,15-19H2,(H,43,52)(H,39,44,45)(H2,40,42,55)/t24?,29-,30+,33+,34-/m0/s1
InChIKeyDMQZFPKVIZKBDJ-CLDCFSRESA-N
XLogP1.41
TPSA250.48 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.82
LogP ≤ 51.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631205
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(3-sulfamoylphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-hydroxypropanamide
CID 66630900
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
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 67542068
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 90781283
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
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-[(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
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-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630816
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 67542118
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 24946905

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 66630870) is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is O=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CCC(NC(=O)NCc5cccc(O)c5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is DMQZFPKVIZKBDJ-CLDCFSRESA-N. The full InChI is InChI=1S/C38H43N9O8/c48-19-31(52)43-29-15-30(34(54)33(29)53)47-20-41-32-35(39-17-28(22-4-8-25(49)9-5-22)23-6-10-26(50)11-7-23)44-37(45-36(32)47)46-13-12-24(18-46)42-38(55)40-16-21-2-1-3-27(51)14-21/h1-11,14,20,24,28-30,33-34,48-51,53-54H,12-13,15-19H2,(H,43,52)(H,39,44,45)(H2,40,42,55)/t24?,29-,30+,33+,34-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 753.82 g/mol, XLogP of 1.41, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 66630870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).