tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate

C29H49N5O5S — CID 54100647

IUPACtert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate
SMILESCSCCC(CC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C29H49N5O5S/c1-29(2,3)39-23(35)20-22(16-19-40-6)26(36)30-17-14-12-10-8-7-9-11-13-15-18-34-27(37)24-25(31-21-32(24)4)33(5)28(34)38/h21-22H,7-20H2,1-6H3,(H,30,36)
InChIKeyNAGZNSPDNBJHAU-UHFFFAOYSA-N
MW579.81 g/mol
LogP4.16
Rot. Bonds18

About tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate

tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate (PubChem CID 54100647) has the molecular formula C29H49N5O5S and a molecular weight of 579.81 g/mol. Its IUPAC name is tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate
PubChem CID54100647
Molecular FormulaC29H49N5O5S
Molecular Weight579.81 g/mol
Exact Mass579.35
IUPAC Nametert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate
SMILESCSCCC(CC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C29H49N5O5S/c1-29(2,3)39-23(35)20-22(16-19-40-6)26(36)30-17-14-12-10-8-7-9-11-13-15-18-34-27(37)24-25(31-21-32(24)4)33(5)28(34)38/h21-22H,7-20H2,1-6H3,(H,30,36)
InChIKeyNAGZNSPDNBJHAU-UHFFFAOYSA-N
XLogP4.16
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate?
The IUPAC name of tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate (CID 54100647) is tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate.
What is the SMILES notation for tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate?
The canonical SMILES for tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate is CSCCC(CC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate?
The InChIKey is NAGZNSPDNBJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O5S/c1-29(2,3)39-23(35)20-22(16-19-40-6)26(36)30-17-14-12-10-8-7-9-11-13-15-18-34-27(37)24-25(31-21-32(24)4)33(5)28(34)38/h21-22H,7-20H2,1-6H3,(H,30,36).
What are the key properties of tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate?
tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate has a molecular weight of 579.81 g/mol, XLogP of 4.16, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylcarbamoyl]-5-methylsulfanylpentanoate is sourced from PubChem (CID 54100647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).