[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C27H36N6O6 — CID 24982513

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)N(CC#N)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H36N6O6/c1-3-5-10-17-32(24-25(29)33(16-6-4-2)27(38)30-26(24)37)21(34)13-14-23(36)39-19-22(35)31(18-15-28)20-11-8-7-9-12-20/h7-9,11-12H,3-6,10,13-14,16-19,29H2,1-2H3,(H,30,37,38)
InChIKeyMZNORZVJARJOHO-UHFFFAOYSA-N
MW540.62 g/mol
LogP2.32
Rot. Bonds15

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24982513) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID24982513
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)N(CC#N)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H36N6O6/c1-3-5-10-17-32(24-25(29)33(16-6-4-2)27(38)30-26(24)37)21(34)13-14-23(36)39-19-22(35)31(18-15-28)20-11-8-7-9-12-20/h7-9,11-12H,3-6,10,13-14,16-19,29H2,1-2H3,(H,30,37,38)
InChIKeyMZNORZVJARJOHO-UHFFFAOYSA-N
XLogP2.32
TPSA171.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24982513) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC#N)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is MZNORZVJARJOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-3-5-10-17-32(24-25(29)33(16-6-4-2)27(38)30-26(24)37)21(34)13-14-23(36)39-19-22(35)31(18-15-28)20-11-8-7-9-12-20/h7-9,11-12H,3-6,10,13-14,16-19,29H2,1-2H3,(H,30,37,38).
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 540.62 g/mol, XLogP of 2.32, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24982513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).