3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate

C81H117N19O19 — CID 162160309

IUPAC3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate
SMILESCC(=O)NCCOCCOCCOCCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)nc2)C2CCC2)cc1)C(C)C.CC(=O)NCCOCCOCCOCCOCCC(=O)N(Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)nc1)C1CCC1
InChIInChI=1S/C51H73N11O12.C30H44N8O7/c1-33(2)42(28-41(64)16-19-70-21-23-72-25-26-73-24-22-71-20-18-54-35(4)63)48(66)59-43(9-6-17-55-49(53)67)44(65)27-36-10-12-37(13-11-36)32-74-51(69)61(40-7-5-8-40)30-38-14-15-39(56-29-38)31-62-47-45(60-50(62)68)46(52)57-34(3)58-47;1-21-34-28(31)27-29(35-21)38(30(41)36-27)20-24-7-6-23(18-33-24)19-37(25-4-3-5-25)26(40)8-10-42-12-14-44-16-17-45-15-13-43-11-9-32-22(2)39/h10-15,29,33,40,42-43H,5-9,16-28,30-32H2,1-4H3,(H,54,63)(H,59,66)(H,60,68)(H2,52,57,58)(H3,53,55,67);6-7,18,25H,3-5,8-17,19-20H2,1-2H3,(H,32,39)(H,36,41)(H2,31,34,35)/t42-,43-;/m0./s1
InChIKeyZMJQYDVWXSKDLF-NJUCVNEHSA-N
MW1660.94 g/mol
LogP3.94
Rot. Bonds54

About 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate

3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate (PubChem CID 162160309) has the molecular formula C81H117N19O19 and a molecular weight of 1660.94 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Name3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate
PubChem CID162160309
Molecular FormulaC81H117N19O19
Molecular Weight1660.94 g/mol
Exact Mass1659.88
IUPAC Name3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate
SMILESCC(=O)NCCOCCOCCOCCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)nc2)C2CCC2)cc1)C(C)C.CC(=O)NCCOCCOCCOCCOCCC(=O)N(Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)nc1)C1CCC1
InChIInChI=1S/C51H73N11O12.C30H44N8O7/c1-33(2)42(28-41(64)16-19-70-21-23-72-25-26-73-24-22-71-20-18-54-35(4)63)48(66)59-43(9-6-17-55-49(53)67)44(65)27-36-10-12-37(13-11-36)32-74-51(69)61(40-7-5-8-40)30-38-14-15-39(56-29-38)31-62-47-45(60-50(62)68)46(52)57-34(3)58-47;1-21-34-28(31)27-29(35-21)38(30(41)36-27)20-24-7-6-23(18-33-24)19-37(25-4-3-5-25)26(40)8-10-42-12-14-44-16-17-45-15-13-43-11-9-32-22(2)39/h10-15,29,33,40,42-43H,5-9,16-28,30-32H2,1-4H3,(H,54,63)(H,59,66)(H,60,68)(H2,52,57,58)(H3,53,55,67);6-7,18,25H,3-5,8-17,19-20H2,1-2H3,(H,32,39)(H,36,41)(H2,31,34,35)/t42-,43-;/m0./s1
InChIKeyZMJQYDVWXSKDLF-NJUCVNEHSA-N
XLogP3.94
TPSA505.21 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds54
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.94
LogP ≤ 53.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate with MolForge

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Related Compounds

3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
CID 159048868
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160947546
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate
CID 170741682
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
CID 148717056
3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide
CID 161210813
[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
CID 161120355
(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid
CID 153023207
[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158734950
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
4-[[(2S)-1-[[(2S)-1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 172699236
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate
CID 161437778
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate
CID 165100781

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate?
The IUPAC name of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate (CID 162160309) is 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate.
What is the SMILES notation for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate?
The canonical SMILES for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate is CC(=O)NCCOCCOCCOCCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)nc2)C2CCC2)cc1)C(C)C.CC(=O)NCCOCCOCCOCCOCCC(=O)N(Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)nc1)C1CCC1.
What is the InChIKey of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate?
The InChIKey is ZMJQYDVWXSKDLF-NJUCVNEHSA-N. The full InChI is InChI=1S/C51H73N11O12.C30H44N8O7/c1-33(2)42(28-41(64)16-19-70-21-23-72-25-26-73-24-22-71-20-18-54-35(4)63)48(66)59-43(9-6-17-55-49(53)67)44(65)27-36-10-12-37(13-11-36)32-74-51(69)61(40-7-5-8-40)30-38-14-15-39(56-29-38)31-62-47-45(60-50(62)68)46(52)57-34(3)58-47;1-21-34-28(31)27-29(35-21)38(30(41)36-27)20-24-7-6-23(18-33-24)19-37(25-4-3-5-25)26(40)8-10-42-12-14-44-16-17-45-15-13-43-11-9-32-22(2)39/h10-15,29,33,40,42-43H,5-9,16-28,30-32H2,1-4H3,(H,54,63)(H,59,66)(H,60,68)(H2,52,57,58)(H3,53,55,67);6-7,18,25H,3-5,8-17,19-20H2,1-2H3,(H,32,39)(H,36,41)(H2,31,34,35)/t42-,43-;/m0./s1.
What are the key properties of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate?
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate has a molecular weight of 1660.94 g/mol, XLogP of 3.94, 54 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 162160309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).