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

C45H52N10O7 — CID 66630836

IUPACmethyl 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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)NC5CCN(C(=O)c6ccc(C(=O)OC)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C45H52N10O7/c1-3-36(56)50-34-22-35(39(58)38(34)57)55-26-47-37-40(46-23-33(27-10-6-4-7-11-27)28-12-8-5-9-13-28)51-44(52-41(37)55)54-21-19-32(25-54)49-45(61)48-31-18-20-53(24-31)42(59)29-14-16-30(17-15-29)43(60)62-2/h4-17,26,31-35,38-39,57-58H,3,18-25H2,1-2H3,(H,50,56)(H,46,51,52)(H2,48,49,61)/t31?,32?,34-,35+,38+,39-/m0/s1
InChIKeyREJNXDQYUXNHFM-SCQUNYRHSA-N
MW844.97 g/mol
LogP3.21
Rot. Bonds13

About 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

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 (PubChem CID 66630836) has the molecular formula C45H52N10O7 and a molecular weight of 844.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID66630836
Molecular FormulaC45H52N10O7
Molecular Weight844.97 g/mol
Exact Mass844.40
IUPAC Namemethyl 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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)NC5CCN(C(=O)c6ccc(C(=O)OC)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C45H52N10O7/c1-3-36(56)50-34-22-35(39(58)38(34)57)55-26-47-37-40(46-23-33(27-10-6-4-7-11-27)28-12-8-5-9-13-28)51-44(52-41(37)55)54-21-19-32(25-54)49-45(61)48-31-18-20-53(24-31)42(59)29-14-16-30(17-15-29)43(60)62-2/h4-17,26,31-35,38-39,57-58H,3,18-25H2,1-2H3,(H,50,56)(H,46,51,52)(H2,48,49,61)/t31?,32?,34-,35+,38+,39-/m0/s1
InChIKeyREJNXDQYUXNHFM-SCQUNYRHSA-N
XLogP3.21
TPSA216.17 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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-[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-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
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
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
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)-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-(pyridin-3-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24863812
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)NC5CCN(C(=O)c6ccc(C(=O)OC)cc6)C5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is REJNXDQYUXNHFM-SCQUNYRHSA-N. The full InChI is InChI=1S/C45H52N10O7/c1-3-36(56)50-34-22-35(39(58)38(34)57)55-26-47-37-40(46-23-33(27-10-6-4-7-11-27)28-12-8-5-9-13-28)51-44(52-41(37)55)54-21-19-32(25-54)49-45(61)48-31-18-20-53(24-31)42(59)29-14-16-30(17-15-29)43(60)62-2/h4-17,26,31-35,38-39,57-58H,3,18-25H2,1-2H3,(H,50,56)(H,46,51,52)(H2,48,49,61)/t31?,32?,34-,35+,38+,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 844.97 g/mol, XLogP of 3.21, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66630836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).