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

C39H46N10O9S — CID 66630900

IUPACN-[(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
SMILESNS(=O)(=O)c1cccc(CNC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](NC(=O)CCO)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C39H46N10O9S/c40-59(57,58)28-3-1-2-22(16-28)18-42-39(56)44-25-12-14-48(20-25)38-46-36(41-19-29(23-4-8-26(51)9-5-23)24-6-10-27(52)11-7-24)33-37(47-38)49(21-43-33)31-17-30(34(54)35(31)55)45-32(53)13-15-50/h1-11,16,21,25,29-31,34-35,50-52,54-55H,12-15,17-20H2,(H,45,53)(H2,40,57,58)(H,41,46,47)(H2,42,44,56)/t25-,30+,31-,34-,35+/m1/s1
InChIKeyXZAGOWNBODOLKA-TYDFFQRBSA-N
MW830.92 g/mol
LogP0.74
Rot. Bonds14

About 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

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 (PubChem CID 66630900) has the molecular formula C39H46N10O9S and a molecular weight of 830.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID66630900
Molecular FormulaC39H46N10O9S
Molecular Weight830.92 g/mol
Exact Mass830.32
IUPAC NameN-[(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
SMILESNS(=O)(=O)c1cccc(CNC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](NC(=O)CCO)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C39H46N10O9S/c40-59(57,58)28-3-1-2-22(16-28)18-42-39(56)44-25-12-14-48(20-25)38-46-36(41-19-29(23-4-8-26(51)9-5-23)24-6-10-27(52)11-7-24)33-37(47-38)49(21-43-33)31-17-30(34(54)35(31)55)45-32(53)13-15-50/h1-11,16,21,25,29-31,34-35,50-52,54-55H,12-15,17-20H2,(H,45,53)(H2,40,57,58)(H,41,46,47)(H2,42,44,56)/t25-,30+,31-,34-,35+/m1/s1
InChIKeyXZAGOWNBODOLKA-TYDFFQRBSA-N
XLogP0.74
TPSA290.41 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.92
LogP ≤ 50.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 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 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)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride
CID 66630103
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67541771
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-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 59497034
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-diphenylethylamino)-2-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1cccc(CNC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](NC(=O)CCO)[C@@H](O)[C@H]5O)c4n3)C2)c1.
What is the InChIKey of 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?
The InChIKey is XZAGOWNBODOLKA-TYDFFQRBSA-N. The full InChI is InChI=1S/C39H46N10O9S/c40-59(57,58)28-3-1-2-22(16-28)18-42-39(56)44-25-12-14-48(20-25)38-46-36(41-19-29(23-4-8-26(51)9-5-23)24-6-10-27(52)11-7-24)33-37(47-38)49(21-43-33)31-17-30(34(54)35(31)55)45-32(53)13-15-50/h1-11,16,21,25,29-31,34-35,50-52,54-55H,12-15,17-20H2,(H,45,53)(H2,40,57,58)(H,41,46,47)(H2,42,44,56)/t25-,30+,31-,34-,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 830.92 g/mol, XLogP of 0.74, 14 rotatable bonds, 10 hydrogen bond donors, and 15 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-[(3R)-3-[(3-sulfamoylphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-hydroxypropanamide is sourced from PubChem (CID 66630900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).