methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate

About methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate

methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate (PubChem CID 24957284) has the molecular formula C34H49N9O6 and a molecular weight of 679.82 g/mol. Its IUPAC name is methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Name	methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate
PubChem CID	24957284
Molecular Formula	C34H49N9O6
Molecular Weight	679.82 g/mol
Exact Mass	679.38
IUPAC Name	methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate
SMILES	CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(C(CCC)C(=O)NCc4ccc(CC(=O)OC)cc4)CCN3CC(=O)N3CCCC3)c2n1
InChI	InChI=1S/C34H49N9O6/c1-4-6-18-49-33-38-30(35)29-31(39-33)43(34(47)37-29)26-21-41(16-17-42(26)22-27(44)40-14-7-8-15-40)25(9-5-2)32(46)36-20-24-12-10-23(11-13-24)19-28(45)48-3/h10-13,25-26H,4-9,14-22H2,1-3H3,(H,36,46)(H,37,47)(H2,35,38,39)
InChIKey	LKAKLISFCJKRSE-UHFFFAOYSA-N
XLogP	1.82
TPSA	181.01 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	15
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate (CID 24957284) is methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(C(CCC)C(=O)NCc4ccc(CC(=O)OC)cc4)CCN3CC(=O)N3CCCC3)c2n1.

What is the InChIKey of methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

The InChIKey is LKAKLISFCJKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O6/c1-4-6-18-49-33-38-30(35)29-31(39-33)43(34(47)37-29)26-21-41(16-17-42(26)22-27(44)40-14-7-8-15-40)25(9-5-2)32(46)36-20-24-12-10-23(11-13-24)19-28(45)48-3/h10-13,25-26H,4-9,14-22H2,1-3H3,(H,36,46)(H,37,47)(H2,35,38,39).

What are the key properties of methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate has a molecular weight of 679.82 g/mol, XLogP of 1.82, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 24957284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).