N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide

C44H55N9O6S — CID 24863727

IUPACN-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](NC(=O)CC)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C44H55N9O6S/c1-4-22-52(23-5-2)60(58,59)33-19-17-31(18-20-33)43(57)47-32-21-24-51(27-32)44-49-41(45-26-34(29-13-9-7-10-14-29)30-15-11-8-12-16-30)38-42(50-44)53(28-46-38)36-25-35(39(55)40(36)56)48-37(54)6-3/h7-20,28,32,34-36,39-40,55-56H,4-6,21-27H2,1-3H3,(H,47,57)(H,48,54)(H,45,49,50)/t32-,35+,36-,39-,40+/m1/s1
InChIKeyLEAPSBPZLLHRKE-USAMPMKTSA-N
MW838.05 g/mol
LogP4.45
Rot. Bonds17

About N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide

N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide (PubChem CID 24863727) has the molecular formula C44H55N9O6S and a molecular weight of 838.05 g/mol. Its IUPAC name is N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide
PubChem CID24863727
Molecular FormulaC44H55N9O6S
Molecular Weight838.05 g/mol
Exact Mass837.40
IUPAC NameN-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](NC(=O)CC)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C44H55N9O6S/c1-4-22-52(23-5-2)60(58,59)33-19-17-31(18-20-33)43(57)47-32-21-24-51(27-32)44-49-41(45-26-34(29-13-9-7-10-14-29)30-15-11-8-12-16-30)38-42(50-44)53(28-46-38)36-25-35(39(55)40(36)56)48-37(54)6-3/h7-20,28,32,34-36,39-40,55-56H,4-6,21-27H2,1-3H3,(H,47,57)(H,48,54)(H,45,49,50)/t32-,35+,36-,39-,40+/m1/s1
InChIKeyLEAPSBPZLLHRKE-USAMPMKTSA-N
XLogP4.45
TPSA194.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.05
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide with MolForge

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Related Compounds

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-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-acetylpyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59419012
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-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
CID 66630542
N-[(3R)-1-[9-[(2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 24771024
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
methyl 4-[3-[[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate
CID 66630836
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)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(thiophen-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771750
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66630578
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide (CID 24863727) is N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](NC(=O)CC)[C@@H](O)[C@H]5O)c4n3)C2)cc1.
What is the InChIKey of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide?
The InChIKey is LEAPSBPZLLHRKE-USAMPMKTSA-N. The full InChI is InChI=1S/C44H55N9O6S/c1-4-22-52(23-5-2)60(58,59)33-19-17-31(18-20-33)43(57)47-32-21-24-51(27-32)44-49-41(45-26-34(29-13-9-7-10-14-29)30-15-11-8-12-16-30)38-42(50-44)53(28-46-38)36-25-35(39(55)40(36)56)48-37(54)6-3/h7-20,28,32,34-36,39-40,55-56H,4-6,21-27H2,1-3H3,(H,47,57)(H,48,54)(H,45,49,50)/t32-,35+,36-,39-,40+/m1/s1.
What are the key properties of N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide?
N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide has a molecular weight of 838.05 g/mol, XLogP of 4.45, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 24863727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).