4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid

C44H70N8O10 — CID 129092744

IUPAC4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12
InChIInChI=1S/C44H70N8O10/c1-4-5-6-11-46-42-41-38(48-44(45)49-42)9-13-52(41)33-37-8-7-36(30-34(37)2)32-50-14-16-51(17-15-50)39(53)10-18-57-20-22-59-24-26-61-28-29-62-27-25-60-23-21-58-19-12-47-43(56)35(3)31-40(54)55/h7-9,13,30,35H,4-6,10-12,14-29,31-33H2,1-3H3,(H,47,56)(H,54,55)(H3,45,46,48,49)
InChIKeyNDUBVBIDHDQPRT-UHFFFAOYSA-N
MW871.09 g/mol
LogP3.33
Rot. Bonds33

About 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid

4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 129092744) has the molecular formula C44H70N8O10 and a molecular weight of 871.09 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid
PubChem CID129092744
Molecular FormulaC44H70N8O10
Molecular Weight871.09 g/mol
Exact Mass870.52
IUPAC Name4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12
InChIInChI=1S/C44H70N8O10/c1-4-5-6-11-46-42-41-38(48-44(45)49-42)9-13-52(41)33-37-8-7-36(30-34(37)2)32-50-14-16-51(17-15-50)39(53)10-18-57-20-22-59-24-26-61-28-29-62-27-25-60-23-21-58-19-12-47-43(56)35(3)31-40(54)55/h7-9,13,30,35H,4-6,10-12,14-29,31-33H2,1-3H3,(H,47,56)(H,54,55)(H3,45,46,48,49)
InChIKeyNDUBVBIDHDQPRT-UHFFFAOYSA-N
XLogP3.33
TPSA214.09 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid (CID 129092744) is 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12.
What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid?
The InChIKey is NDUBVBIDHDQPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N8O10/c1-4-5-6-11-46-42-41-38(48-44(45)49-42)9-13-52(41)33-37-8-7-36(30-34(37)2)32-50-14-16-51(17-15-50)39(53)10-18-57-20-22-59-24-26-61-28-29-62-27-25-60-23-21-58-19-12-47-43(56)35(3)31-40(54)55/h7-9,13,30,35H,4-6,10-12,14-29,31-33H2,1-3H3,(H,47,56)(H,54,55)(H3,45,46,48,49).
What are the key properties of 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid?
4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid has a molecular weight of 871.09 g/mol, XLogP of 3.33, 33 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 129092744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).