[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

C30H36N4O6 — CID 25163816

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C30H36N4O6/c1-3-5-7-10-21-13-15-23(16-14-21)24(35)17-18-26(37)40-20-25(36)33(4-2)27-28(31)34(30(39)32-29(27)38)19-22-11-8-6-9-12-22/h6,8-9,11-16H,3-5,7,10,17-20,31H2,1-2H3,(H,32,38,39)
InChIKeyHYYNUHRATCNMRA-UHFFFAOYSA-N
MW548.64 g/mol
LogP3.46
Rot. Bonds14

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 25163816) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID25163816
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C30H36N4O6/c1-3-5-7-10-21-13-15-23(16-14-21)24(35)17-18-26(37)40-20-25(36)33(4-2)27-28(31)34(30(39)32-29(27)38)19-22-11-8-6-9-12-22/h6,8-9,11-16H,3-5,7,10,17-20,31H2,1-2H3,(H,32,38,39)
InChIKeyHYYNUHRATCNMRA-UHFFFAOYSA-N
XLogP3.46
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (CID 25163816) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is HYYNUHRATCNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-3-5-7-10-21-13-15-23(16-14-21)24(35)17-18-26(37)40-20-25(36)33(4-2)27-28(31)34(30(39)32-29(27)38)19-22-11-8-6-9-12-22/h6,8-9,11-16H,3-5,7,10,17-20,31H2,1-2H3,(H,32,38,39).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 548.64 g/mol, XLogP of 3.46, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 25163816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).