3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate

C79H103N21O13 — CID 159298181

About 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate

3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate (PubChem CID 159298181) has the molecular formula C79H103N21O13 and a molecular weight of 1554.83 g/mol. Its IUPAC name is 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate.

Molecular Properties

• Compound Name: 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
• PubChem CID: 159298181
• Molecular Formula: C79H103N21O13
• Molecular Weight: 1554.83 g/mol
• Exact Mass: 1553.80
• IUPAC Name: 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
• SMILES: CC(=O)NCCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(CCn2ccc(-c3ccc(Cn4c(=O)[nH]c5c(N)nc(C)nc54)cc3)n2)C2CCC2)cc1)C(C)C.CC(=O)NCCOCCC(=O)N(CCn1ccc(-c2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cc2)n1)C1CCC1
• InChI: InChI=1S/C50H66N12O9.C29H37N9O4/c1-31(2)40(28-39(64)19-25-70-26-21-53-33(4)63)47(66)57-42(9-6-20-54-48(52)67)43(65)27-34-10-12-36(13-11-34)30-71-50(69)61(38-7-5-8-38)24-23-60-22-18-41(59-60)37-16-14-35(15-17-37)29-62-46-44(58-49(62)68)45(51)55-32(3)56-46;1-19-32-27(30)26-28(33-19)38(29(41)34-26)18-21-6-8-22(9-7-21)24-10-13-36(35-24)14-15-37(23-4-3-5-23)25(40)11-16-42-17-12-31-20(2)39/h10-18,22,31,38,40,42H,5-9,19-21,23-30H2,1-4H3,(H,53,63)(H,57,66)(H,58,68)(H2,51,55,56)(H3,52,54,67);6-10,13,23H,3-5,11-12,14-18H2,1-2H3,(H,31,39)(H,34,41)(H2,30,32,33)/t40-,42-;/m0./s1
• InChIKey: LAZMNLSQPPERIF-WJAMWWFKSA-N
• XLogP: 5.78
• TPSA: 459.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1554.83
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?

The IUPAC name of 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate (CID 159298181) is 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate.

What is the SMILES notation for 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?

The canonical SMILES for 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate is CC(=O)NCCOCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(CCn2ccc(-c3ccc(Cn4c(=O)[nH]c5c(N)nc(C)nc54)cc3)n2)C2CCC2)cc1)C(C)C.CC(=O)NCCOCCC(=O)N(CCn1ccc(-c2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cc2)n1)C1CCC1.

What is the InChIKey of 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?

The InChIKey is LAZMNLSQPPERIF-WJAMWWFKSA-N. The full InChI is InChI=1S/C50H66N12O9.C29H37N9O4/c1-31(2)40(28-39(64)19-25-70-26-21-53-33(4)63)47(66)57-42(9-6-20-54-48(52)67)43(65)27-34-10-12-36(13-11-34)30-71-50(69)61(38-7-5-8-38)24-23-60-22-18-41(59-60)37-16-14-35(15-17-37)29-62-46-44(58-49(62)68)45(51)55-32(3)56-46;1-19-32-27(30)26-28(33-19)38(29(41)34-26)18-21-6-8-22(9-7-21)24-10-13-36(35-24)14-15-37(23-4-3-5-23)25(40)11-16-42-17-12-31-20(2)39/h10-18,22,31,38,40,42H,5-9,19-21,23-30H2,1-4H3,(H,53,63)(H,57,66)(H,58,68)(H2,51,55,56)(H3,52,54,67);6-10,13,23H,3-5,11-12,14-18H2,1-2H3,(H,31,39)(H,34,41)(H2,30,32,33)/t40-,42-;/m0./s1.

What are the key properties of 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?

3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate has a molecular weight of 1554.83 g/mol, XLogP of 5.78, 40 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetamidoethoxy)-N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-(2-acetamidoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 159298181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).