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

C38H43N9O7 — CID 66645698

IUPACN-[(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
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)NCc5cccc(O)c5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H43N9O7/c48-20-30(50)43-28-17-29(33(52)32(28)51)47-22-41-31-34(40-21-38(54,24-9-3-1-4-10-24)25-11-5-2-6-12-25)44-36(45-35(31)47)46-15-14-26(19-46)42-37(53)39-18-23-8-7-13-27(49)16-23/h1-13,16,22,26,28-29,32-33,48-49,51-52,54H,14-15,17-21H2,(H,43,50)(H2,39,42,53)(H,40,44,45)/t26?,28-,29+,32+,33-/m0/s1
InChIKeyTZDMIOHFYUMKMV-YIYKXZKYSA-N
MW737.82 g/mol
LogP1.10
Rot. Bonds12

About 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

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 (PubChem CID 66645698) has the molecular formula C38H43N9O7 and a molecular weight of 737.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID66645698
Molecular FormulaC38H43N9O7
Molecular Weight737.82 g/mol
Exact Mass737.33
IUPAC NameN-[(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
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)NCc5cccc(O)c5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H43N9O7/c48-20-30(50)43-28-17-29(33(52)32(28)51)47-22-41-31-34(40-21-38(54,24-9-3-1-4-10-24)25-11-5-2-6-12-25)44-36(45-35(31)47)46-15-14-26(19-46)42-37(53)39-18-23-8-7-13-27(49)16-23/h1-13,16,22,26,28-29,32-33,48-49,51-52,54H,14-15,17-21H2,(H,43,50)(H2,39,42,53)(H,40,44,45)/t26?,28-,29+,32+,33-/m0/s1
InChIKeyTZDMIOHFYUMKMV-YIYKXZKYSA-N
XLogP1.10
TPSA230.25 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.82
LogP ≤ 51.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 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 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]-2-hydroxyacetamide
CID 66630870
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)-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
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-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
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,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-[(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
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-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 59497013
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccccc4)c4ccccc4)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)-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?
The InChIKey is TZDMIOHFYUMKMV-YIYKXZKYSA-N. The full InChI is InChI=1S/C38H43N9O7/c48-20-30(50)43-28-17-29(33(52)32(28)51)47-22-41-31-34(40-21-38(54,24-9-3-1-4-10-24)25-11-5-2-6-12-25)44-36(45-35(31)47)46-15-14-26(19-46)42-37(53)39-18-23-8-7-13-27(49)16-23/h1-13,16,22,26,28-29,32-33,48-49,51-52,54H,14-15,17-21H2,(H,43,50)(H2,39,42,53)(H,40,44,45)/t26?,28-,29+,32+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 737.82 g/mol, XLogP of 1.10, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66645698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).