N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C35H44N10O4 — CID 11505694

IUPACN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N10O4/c1-2-27(46)40-25-17-26(31(48)30(25)47)45-20-37-29-32(41-28(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-34(43-33(29)45)44-16-14-24(19-44)39-35(49)38-23-13-15-36-18-23/h3-12,20,23-26,28,30-31,36,47-48H,2,13-19H2,1H3,(H,40,46)(H2,38,39,49)(H,41,42,43)/t23-,24-,25+,26-,30-,31+/m1/s1
InChIKeyOJPQAROBBOVNGP-ZVVFQSQNSA-N
MW668.80 g/mol
LogP1.83
Rot. Bonds10

About N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 11505694) has the molecular formula C35H44N10O4 and a molecular weight of 668.80 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID11505694
Molecular FormulaC35H44N10O4
Molecular Weight668.80 g/mol
Exact Mass668.35
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N10O4/c1-2-27(46)40-25-17-26(31(48)30(25)47)45-20-37-29-32(41-28(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-34(43-33(29)45)44-16-14-24(19-44)39-35(49)38-23-13-15-36-18-23/h3-12,20,23-26,28,30-31,36,47-48H,2,13-19H2,1H3,(H,40,46)(H2,38,39,49)(H,41,42,43)/t23-,24-,25+,26-,30-,31+/m1/s1
InChIKeyOJPQAROBBOVNGP-ZVVFQSQNSA-N
XLogP1.83
TPSA181.59 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 51.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide with MolForge

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Related Compounds

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-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[2-(4-methoxyphenyl)-2-phenylethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]cyclopentyl]propanamide
CID 68921212
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
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
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-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
[2-[[4-[2-[(3R)-3-[[(3R)-1-[9-[4-[(2-acetyloxyacetyl)amino]-2,3-dihydroxycyclopentyl]-6-[bis(4-methoxyphenyl)methylamino]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[bis(4-methoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate
CID 87465608
N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68921523
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
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
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-[(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 N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 11505694) is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is OJPQAROBBOVNGP-ZVVFQSQNSA-N. The full InChI is InChI=1S/C35H44N10O4/c1-2-27(46)40-25-17-26(31(48)30(25)47)45-20-37-29-32(41-28(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-34(43-33(29)45)44-16-14-24(19-44)39-35(49)38-23-13-15-36-18-23/h3-12,20,23-26,28,30-31,36,47-48H,2,13-19H2,1H3,(H,40,46)(H2,38,39,49)(H,41,42,43)/t23-,24-,25+,26-,30-,31+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 668.80 g/mol, XLogP of 1.83, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 11505694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).