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

C41H47ClN12O5 — CID 66736716

IUPAC4-[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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCCc6ccc(C(=O)O)cc6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIInChI=1S/C41H46N12O5.ClH/c1-2-33-48-50-53(49-33)32-21-31(35(54)36(32)55)52-24-44-34-37(43-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-40(47-38(34)52)51-20-18-29(23-51)45-41(58)42-19-17-25-13-15-28(16-14-25)39(56)57;/h3-16,24,29-32,35-36,54-55H,2,17-23H2,1H3,(H,56,57)(H2,42,45,58)(H,43,46,47);1H/t29-,31-,32+,35+,36-;/m1./s1
InChIKeyLXRMFCIMQQXSBJ-XRQKNLSBSA-N
MW823.36 g/mol
LogP3.77
Rot. Bonds14

About 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

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 (PubChem CID 66736716) has the molecular formula C41H47ClN12O5 and a molecular weight of 823.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID66736716
Molecular FormulaC41H47ClN12O5
Molecular Weight823.36 g/mol
Exact Mass822.35
IUPAC Name4-[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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCCc6ccc(C(=O)O)cc6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIInChI=1S/C41H46N12O5.ClH/c1-2-33-48-50-53(49-33)32-21-31(35(54)36(32)55)52-24-44-34-37(43-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-40(47-38(34)52)51-20-18-29(23-51)45-41(58)42-19-17-25-13-15-28(16-14-25)39(56)57;/h3-16,24,29-32,35-36,54-55H,2,17-23H2,1H3,(H,56,57)(H2,42,45,58)(H,43,46,47);1H/t29-,31-,32+,35+,36-;/m1./s1
InChIKeyLXRMFCIMQQXSBJ-XRQKNLSBSA-N
XLogP3.77
TPSA221.36 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.36
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 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
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
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-[(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-[(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-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-[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-[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
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
(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-[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-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCCc6ccc(C(=O)O)cc6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl.
What is the InChIKey of 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?
The InChIKey is LXRMFCIMQQXSBJ-XRQKNLSBSA-N. The full InChI is InChI=1S/C41H46N12O5.ClH/c1-2-33-48-50-53(49-33)32-21-31(35(54)36(32)55)52-24-44-34-37(43-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-40(47-38(34)52)51-20-18-29(23-51)45-41(58)42-19-17-25-13-15-28(16-14-25)39(56)57;/h3-16,24,29-32,35-36,54-55H,2,17-23H2,1H3,(H,56,57)(H2,42,45,58)(H,43,46,47);1H/t29-,31-,32+,35+,36-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 823.36 g/mol, XLogP of 3.77, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66736716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).