[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

C67H78N16O15 — CID 87465608

IUPAC[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
SMILESCOc1ccc(C(Nc2nc(N3CC[C@@H](NC(=O)N[C@@H]4CCN(c5nc(NC(c6ccc(OC)cc6)c6ccc(OC)cc6)c6ncn(C7CC(NC(=O)COC(C)=O)C(O)C7O)c6n5)C4)C3)nc3c2ncn3C2CC(NC(=O)COC(C)=O)C(O)C2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C67H78N16O15/c1-35(84)97-31-51(86)72-47-27-49(59(90)57(47)88)82-33-68-55-61(74-53(37-7-15-43(93-3)16-8-37)38-9-17-44(94-4)18-10-38)76-65(78-63(55)82)80-25-23-41(29-80)70-67(92)71-42-24-26-81(30-42)66-77-62(75-54(39-11-19-45(95-5)20-12-39)40-13-21-46(96-6)22-14-40)56-64(79-66)83(34-69-56)50-28-48(58(89)60(50)91)73-52(87)32-98-36(2)85/h7-22,33-34,41-42,47-50,53-54,57-60,88-91H,23-32H2,1-6H3,(H,72,86)(H,73,87)(H2,70,71,92)(H,74,76,78)(H,75,77,79)/t41-,42-,47?,48?,49?,50?,57?,58?,59?,60?/m1/s1
InChIKeyOFACVGMFJRGOMO-DPPAVJRSSA-N
MW1347.46 g/mol
LogP2.99
Rot. Bonds24

About [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

[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 (PubChem CID 87465608) has the molecular formula C67H78N16O15 and a molecular weight of 1347.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87465608
Molecular FormulaC67H78N16O15
Molecular Weight1347.46 g/mol
Exact Mass1346.58
IUPAC Name[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
SMILESCOc1ccc(C(Nc2nc(N3CC[C@@H](NC(=O)N[C@@H]4CCN(c5nc(NC(c6ccc(OC)cc6)c6ccc(OC)cc6)c6ncn(C7CC(NC(=O)COC(C)=O)C(O)C7O)c6n5)C4)C3)nc3c2ncn3C2CC(NC(=O)COC(C)=O)C(O)C2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C67H78N16O15/c1-35(84)97-31-51(86)72-47-27-49(59(90)57(47)88)82-33-68-55-61(74-53(37-7-15-43(93-3)16-8-37)38-9-17-44(94-4)18-10-38)76-65(78-63(55)82)80-25-23-41(29-80)70-67(92)71-42-24-26-81(30-42)66-77-62(75-54(39-11-19-45(95-5)20-12-39)40-13-21-46(96-6)22-14-40)56-64(79-66)83(34-69-56)50-28-48(58(89)60(50)91)73-52(87)32-98-36(2)85/h7-22,33-34,41-42,47-50,53-54,57-60,88-91H,23-32H2,1-6H3,(H,72,86)(H,73,87)(H2,70,71,92)(H,74,76,78)(H,75,77,79)/t41-,42-,47?,48?,49?,50?,57?,58?,59?,60?/m1/s1
InChIKeyOFACVGMFJRGOMO-DPPAVJRSSA-N
XLogP2.99
TPSA387.51 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.46
LogP ≤ 52.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Analyze [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 with MolForge

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Related Compounds

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
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-[(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
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-[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-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
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-[(1S,2R,3S,4R)-4-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630816
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
tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 66629816
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631205

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(Nc2nc(N3CC[C@@H](NC(=O)N[C@@H]4CCN(c5nc(NC(c6ccc(OC)cc6)c6ccc(OC)cc6)c6ncn(C7CC(NC(=O)COC(C)=O)C(O)C7O)c6n5)C4)C3)nc3c2ncn3C2CC(NC(=O)COC(C)=O)C(O)C2O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is OFACVGMFJRGOMO-DPPAVJRSSA-N. The full InChI is InChI=1S/C67H78N16O15/c1-35(84)97-31-51(86)72-47-27-49(59(90)57(47)88)82-33-68-55-61(74-53(37-7-15-43(93-3)16-8-37)38-9-17-44(94-4)18-10-38)76-65(78-63(55)82)80-25-23-41(29-80)70-67(92)71-42-24-26-81(30-42)66-77-62(75-54(39-11-19-45(95-5)20-12-39)40-13-21-46(96-6)22-14-40)56-64(79-66)83(34-69-56)50-28-48(58(89)60(50)91)73-52(87)32-98-36(2)85/h7-22,33-34,41-42,47-50,53-54,57-60,88-91H,23-32H2,1-6H3,(H,72,86)(H,73,87)(H2,70,71,92)(H,74,76,78)(H,75,77,79)/t41-,42-,47?,48?,49?,50?,57?,58?,59?,60?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1347.46 g/mol, XLogP of 2.99, 24 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87465608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).