methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate

C41H46N12O5 — CID 90932130

IUPACmethyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate
SMILESCCc1nnn(C2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)NCc6ccc(C(=O)OC)cc6)C5)nc43)C(O)[C@@H]2O)n1
InChIInChI=1S/C41H46N12O5/c1-3-33-48-50-53(49-33)32-20-31(35(54)36(32)55)52-24-44-34-37(42-22-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)46-40(47-38(34)52)51-19-18-29(23-51)45-41(57)43-21-25-14-16-28(17-15-25)39(56)58-2/h4-17,24,29-32,35-36,54-55H,3,18-23H2,1-2H3,(H,42,46,47)(H2,43,45,57)/t29?,31-,32?,35?,36-/m1/s1
InChIKeySAKAKRVWLAZEPZ-BAAANWCWSA-N
MW786.90 g/mol
LogP3.39
Rot. Bonds13

About methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate

methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate (PubChem CID 90932130) has the molecular formula C41H46N12O5 and a molecular weight of 786.90 g/mol. Its IUPAC name is methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate
PubChem CID90932130
Molecular FormulaC41H46N12O5
Molecular Weight786.90 g/mol
Exact Mass786.37
IUPAC Namemethyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate
SMILESCCc1nnn(C2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)NCc6ccc(C(=O)OC)cc6)C5)nc43)C(O)[C@@H]2O)n1
InChIInChI=1S/C41H46N12O5/c1-3-33-48-50-53(49-33)32-20-31(35(54)36(32)55)52-24-44-34-37(42-22-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)46-40(47-38(34)52)51-19-18-29(23-51)45-41(57)43-21-25-14-16-28(17-15-25)39(56)58-2/h4-17,24,29-32,35-36,54-55H,3,18-23H2,1-2H3,(H,42,46,47)(H2,43,45,57)/t29?,31-,32?,35?,36-/m1/s1
InChIKeySAKAKRVWLAZEPZ-BAAANWCWSA-N
XLogP3.39
TPSA210.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.90
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate with MolForge

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Related Compounds

4-[[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 66736675
4-[2-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]ethyl]benzoic acid;hydrochloride
CID 66736716
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(quinolin-4-ylmethyl)urea;hydrochloride
CID 66736668
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride
CID 69019138
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea;hydrochloride
CID 66736082
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 66735783
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(1-methylimidazol-4-yl)methyl]urea
CID 66736733
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea;hydrochloride
CID 66735985
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 11621841
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 11629109
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67541710
(1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
CID 66736654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate (CID 90932130) is methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate is CCc1nnn(C2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)NCc6ccc(C(=O)OC)cc6)C5)nc43)C(O)[C@@H]2O)n1.
What is the InChIKey of methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate?
The InChIKey is SAKAKRVWLAZEPZ-BAAANWCWSA-N. The full InChI is InChI=1S/C41H46N12O5/c1-3-33-48-50-53(49-33)32-20-31(35(54)36(32)55)52-24-44-34-37(42-22-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)46-40(47-38(34)52)51-19-18-29(23-51)45-41(57)43-21-25-14-16-28(17-15-25)39(56)58-2/h4-17,24,29-32,35-36,54-55H,3,18-23H2,1-2H3,(H,42,46,47)(H2,43,45,57)/t29?,31-,32?,35?,36-/m1/s1.
What are the key properties of methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate?
methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate has a molecular weight of 786.90 g/mol, XLogP of 3.39, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate is sourced from PubChem (CID 90932130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).