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

C34H50N8O5 — CID 129092753

IUPAC4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12
InChIInChI=1S/C34H50N8O5/c1-4-5-6-11-37-32-31-28(38-34(35)39-32)9-13-42(31)23-27-8-7-26(20-24(27)2)22-40-14-16-41(17-15-40)30(44)10-18-47-19-12-36-29(43)21-25(3)33(45)46/h7-9,13,20,25H,4-6,10-12,14-19,21-23H2,1-3H3,(H,36,43)(H,45,46)(H3,35,37,38,39)
InChIKeyKQUYFUHSVRBPCV-UHFFFAOYSA-N
MW650.82 g/mol
LogP3.25
Rot. Bonds18

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

4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid (PubChem CID 129092753) has the molecular formula C34H50N8O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid
PubChem CID129092753
Molecular FormulaC34H50N8O5
Molecular Weight650.82 g/mol
Exact Mass650.39
IUPAC Name4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12
InChIInChI=1S/C34H50N8O5/c1-4-5-6-11-37-32-31-28(38-34(35)39-32)9-13-42(31)23-27-8-7-26(20-24(27)2)22-40-14-16-41(17-15-40)30(44)10-18-47-19-12-36-29(43)21-25(3)33(45)46/h7-9,13,20,25H,4-6,10-12,14-19,21-23H2,1-3H3,(H,36,43)(H,45,46)(H3,35,37,38,39)
InChIKeyKQUYFUHSVRBPCV-UHFFFAOYSA-N
XLogP3.25
TPSA167.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid (CID 129092753) is 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12.
What is the InChIKey of 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?
The InChIKey is KQUYFUHSVRBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O5/c1-4-5-6-11-37-32-31-28(38-34(35)39-32)9-13-42(31)23-27-8-7-26(20-24(27)2)22-40-14-16-41(17-15-40)30(44)10-18-47-19-12-36-29(43)21-25(3)33(45)46/h7-9,13,20,25H,4-6,10-12,14-19,21-23H2,1-3H3,(H,36,43)(H,45,46)(H3,35,37,38,39).
What are the key properties of 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?
4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid has a molecular weight of 650.82 g/mol, XLogP of 3.25, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 129092753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).