3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide

C42H50N12O5 — CID 24863989

IUPAC3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NC5CCN(C(=O)Nc6cccnc6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H50N12O5/c1-2-34(55)49-32-20-33(37(57)36(32)56)54-25-45-35-38(44-22-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27)50-40(51-39(35)54)52-18-15-29(23-52)46-41(58)47-30-16-19-53(24-30)42(59)48-28-14-9-17-43-21-28/h3-14,17,21,25,29-33,36-37,56-57H,2,15-16,18-20,22-24H2,1H3,(H,48,59)(H,49,55)(H,44,50,51)(H2,46,47,58)/t29-,30?,32+,33-,36-,37+/m1/s1
InChIKeyXFLAJCDICNIQKM-WCEQPMLKSA-N
MW802.94 g/mol
LogP3.21
Rot. Bonds12

About 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide

3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide (PubChem CID 24863989) has the molecular formula C42H50N12O5 and a molecular weight of 802.94 g/mol. Its IUPAC name is 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide
PubChem CID24863989
Molecular FormulaC42H50N12O5
Molecular Weight802.94 g/mol
Exact Mass802.40
IUPAC Name3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NC5CCN(C(=O)Nc6cccnc6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H50N12O5/c1-2-34(55)49-32-20-33(37(57)36(32)56)54-25-45-35-38(44-22-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27)50-40(51-39(35)54)52-18-15-29(23-52)46-41(58)47-30-16-19-53(24-30)42(59)48-28-14-9-17-43-21-28/h3-14,17,21,25,29-33,36-37,56-57H,2,15-16,18-20,22-24H2,1H3,(H,48,59)(H,49,55)(H,44,50,51)(H2,46,47,58)/t29-,30?,32+,33-,36-,37+/m1/s1
InChIKeyXFLAJCDICNIQKM-WCEQPMLKSA-N
XLogP3.21
TPSA214.79 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 53.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916507
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630687
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
1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;hydrochloride
CID 66630362
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-[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)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771618
(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide
CID 66645609
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,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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide (CID 24863989) is 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NC5CCN(C(=O)Nc6cccnc6)C5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide?
The InChIKey is XFLAJCDICNIQKM-WCEQPMLKSA-N. The full InChI is InChI=1S/C42H50N12O5/c1-2-34(55)49-32-20-33(37(57)36(32)56)54-25-45-35-38(44-22-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27)50-40(51-39(35)54)52-18-15-29(23-52)46-41(58)47-30-16-19-53(24-30)42(59)48-28-14-9-17-43-21-28/h3-14,17,21,25,29-33,36-37,56-57H,2,15-16,18-20,22-24H2,1H3,(H,48,59)(H,49,55)(H,44,50,51)(H2,46,47,58)/t29-,30?,32+,33-,36-,37+/m1/s1.
What are the key properties of 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide?
3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide has a molecular weight of 802.94 g/mol, XLogP of 3.21, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 24863989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).