tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C25H42N2O4S2 — CID 87385504

IUPACtert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1)C(=O)CC(=O)CC
InChIInChI=1S/C25H42N2O4S2/c1-8-10-11-12-13-15-27(21(29)17-20(28)9-2)16-14-19-18-32-23(26-19)33-25(6,7)22(30)31-24(3,4)5/h18H,8-17H2,1-7H3
InChIKeyVLMXUQHNVATODX-UHFFFAOYSA-N
MW498.76 g/mol
LogP6.07
Rot. Bonds15

About tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 87385504) has the molecular formula C25H42N2O4S2 and a molecular weight of 498.76 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID87385504
Molecular FormulaC25H42N2O4S2
Molecular Weight498.76 g/mol
Exact Mass498.26
IUPAC Nametert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1)C(=O)CC(=O)CC
InChIInChI=1S/C25H42N2O4S2/c1-8-10-11-12-13-15-27(21(29)17-20(28)9-2)16-14-19-18-32-23(26-19)33-25(6,7)22(30)31-24(3,4)5/h18H,8-17H2,1-7H3
InChIKeyVLMXUQHNVATODX-UHFFFAOYSA-N
XLogP6.07
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 87385504) is tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1)C(=O)CC(=O)CC.
What is the InChIKey of tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is VLMXUQHNVATODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4S2/c1-8-10-11-12-13-15-27(21(29)17-20(28)9-2)16-14-19-18-32-23(26-19)33-25(6,7)22(30)31-24(3,4)5/h18H,8-17H2,1-7H3.
What are the key properties of tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 498.76 g/mol, XLogP of 6.07, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-[heptyl(3-oxopentanoyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 87385504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).