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

C40H44N12O5 — CID 66736675

IUPAC4-[[[(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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccc(C(=O)O)cc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C40H44N12O5/c1-2-32-47-49-52(48-32)31-19-30(34(53)35(31)54)51-23-43-33-36(41-21-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-39(46-37(33)51)50-18-17-28(22-50)44-40(57)42-20-24-13-15-27(16-14-24)38(55)56/h3-16,23,28-31,34-35,53-54H,2,17-22H2,1H3,(H,55,56)(H,41,45,46)(H2,42,44,57)/t28-,30-,31+,34+,35-/m1/s1
InChIKeyTXPKQHPCHJMKKI-GPQWFSEOSA-N
MW772.87 g/mol
LogP3.30
Rot. Bonds13

About 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

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 (PubChem CID 66736675) has the molecular formula C40H44N12O5 and a molecular weight of 772.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[(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
PubChem CID66736675
Molecular FormulaC40H44N12O5
Molecular Weight772.87 g/mol
Exact Mass772.36
IUPAC Name4-[[[(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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccc(C(=O)O)cc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C40H44N12O5/c1-2-32-47-49-52(48-32)31-19-30(34(53)35(31)54)51-23-43-33-36(41-21-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-39(46-37(33)51)50-18-17-28(22-50)44-40(57)42-20-24-13-15-27(16-14-24)38(55)56/h3-16,23,28-31,34-35,53-54H,2,17-22H2,1H3,(H,55,56)(H,41,45,46)(H2,42,44,57)/t28-,30-,31+,34+,35-/m1/s1
InChIKeyTXPKQHPCHJMKKI-GPQWFSEOSA-N
XLogP3.30
TPSA221.36 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccc(C(=O)O)cc6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 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?
The InChIKey is TXPKQHPCHJMKKI-GPQWFSEOSA-N. The full InChI is InChI=1S/C40H44N12O5/c1-2-32-47-49-52(48-32)31-19-30(34(53)35(31)54)51-23-43-33-36(41-21-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-39(46-37(33)51)50-18-17-28(22-50)44-40(57)42-20-24-13-15-27(16-14-24)38(55)56/h3-16,23,28-31,34-35,53-54H,2,17-22H2,1H3,(H,55,56)(H,41,45,46)(H2,42,44,57)/t28-,30-,31+,34+,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 772.87 g/mol, XLogP of 3.30, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66736675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).