tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate

C24H33N5O4 — CID 87168731

IUPACtert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCNC(C)(C)C(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C24H33N5O4/c1-14-12-16-17(13-15(14)2)29(19-18(26-16)20(30)28-22(32)27-19)11-9-8-10-25-24(6,7)21(31)33-23(3,4)5/h12-13,25H,8-11H2,1-7H3,(H,28,30,32)
InChIKeyCHMNMJODURTUHS-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate

tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate (PubChem CID 87168731) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate
PubChem CID87168731
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Nametert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCNC(C)(C)C(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C24H33N5O4/c1-14-12-16-17(13-15(14)2)29(19-18(26-16)20(30)28-22(32)27-19)11-9-8-10-25-24(6,7)21(31)33-23(3,4)5/h12-13,25H,8-11H2,1-7H3,(H,28,30,32)
InChIKeyCHMNMJODURTUHS-UHFFFAOYSA-N
XLogP2.69
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate (CID 87168731) is tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCNC(C)(C)C(=O)OC(C)(C)C)c2cc1C.
What is the InChIKey of tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate?
The InChIKey is CHMNMJODURTUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-14-12-16-17(13-15(14)2)29(19-18(26-16)20(30)28-22(32)27-19)11-9-8-10-25-24(6,7)21(31)33-23(3,4)5/h12-13,25H,8-11H2,1-7H3,(H,28,30,32).
What are the key properties of tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate?
tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate has a molecular weight of 455.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate is sourced from PubChem (CID 87168731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).