benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C24H34N4O5 — CID 42987801

IUPACbenzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N4O5/c1-3-5-10-16-27(21-22(25)28(15-6-4-2)24(32)26-23(21)31)19(29)13-14-20(30)33-17-18-11-8-7-9-12-18/h7-9,11-12H,3-6,10,13-17,25H2,1-2H3,(H,26,31,32)
InChIKeyOGRXVMFYSSQPKK-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.97
Rot. Bonds13

About benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 42987801) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID42987801
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Namebenzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N4O5/c1-3-5-10-16-27(21-22(25)28(15-6-4-2)24(32)26-23(21)31)19(29)13-14-20(30)33-17-18-11-8-7-9-12-18/h7-9,11-12H,3-6,10,13-17,25H2,1-2H3,(H,26,31,32)
InChIKeyOGRXVMFYSSQPKK-UHFFFAOYSA-N
XLogP2.97
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987782
(4-tert-butylphenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24818095
(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987784
butyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 35539392
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987792
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
CID 29323013
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenylbutanamide
CID 55754269
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(4-methylphenoxy)-N-pentylbutanamide
CID 26205772
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 27283033
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-phenoxypropanamide
CID 29310095
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987795

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 42987801) is benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is OGRXVMFYSSQPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-3-5-10-16-27(21-22(25)28(15-6-4-2)24(32)26-23(21)31)19(29)13-14-20(30)33-17-18-11-8-7-9-12-18/h7-9,11-12H,3-6,10,13-17,25H2,1-2H3,(H,26,31,32).
What are the key properties of benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 458.56 g/mol, XLogP of 2.97, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 42987801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).