N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide

C29H42N8O4 — CID 68915834

IUPACN-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H42N8O4/c1-2-23(39)33-21-16-22(26(41)25(21)40)37-18-31-24-27(32-20(17-38)15-19-9-5-3-6-10-19)34-29(35-28(24)37)30-11-14-36-12-7-4-8-13-36/h3,5-6,9-10,18,20-22,25-26,38,40-41H,2,4,7-8,11-17H2,1H3,(H,33,39)(H2,30,32,34,35)/t20-,21-,22+,25+,26-/m0/s1
InChIKeyNYTRMZMSOHMKEX-LNGSMSGUSA-N
MW566.71 g/mol
LogP1.30
Rot. Bonds12

About N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide

N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide (PubChem CID 68915834) has the molecular formula C29H42N8O4 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
PubChem CID68915834
Molecular FormulaC29H42N8O4
Molecular Weight566.71 g/mol
Exact Mass566.33
IUPAC NameN-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H42N8O4/c1-2-23(39)33-21-16-22(26(41)25(21)40)37-18-31-24-27(32-20(17-38)15-19-9-5-3-6-10-19)34-29(35-28(24)37)30-11-14-36-12-7-4-8-13-36/h3,5-6,9-10,18,20-22,25-26,38,40-41H,2,4,7-8,11-17H2,1H3,(H,33,39)(H2,30,32,34,35)/t20-,21-,22+,25+,26-/m0/s1
InChIKeyNYTRMZMSOHMKEX-LNGSMSGUSA-N
XLogP1.30
TPSA160.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11498202
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-N-ethyl-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purine-2-carboxamide
CID 59418823
N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 90761245
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 86632435
[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87240109
[(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
CID 91287060
benzyl N-[(2S)-1-[[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 87240157
N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 59418818
[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630866
N-[(1S,2R,3S,4R)-4-[2-[2-(cyclohexylmethylidene)hydrazinyl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630748
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide
CID 11621722
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735860

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide (CID 68915834) is N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide?
The InChIKey is NYTRMZMSOHMKEX-LNGSMSGUSA-N. The full InChI is InChI=1S/C29H42N8O4/c1-2-23(39)33-21-16-22(26(41)25(21)40)37-18-31-24-27(32-20(17-38)15-19-9-5-3-6-10-19)34-29(35-28(24)37)30-11-14-36-12-7-4-8-13-36/h3,5-6,9-10,18,20-22,25-26,38,40-41H,2,4,7-8,11-17H2,1H3,(H,33,39)(H2,30,32,34,35)/t20-,21-,22+,25+,26-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide has a molecular weight of 566.71 g/mol, XLogP of 1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide is sourced from PubChem (CID 68915834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).