[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C18H24N4O6S — CID 18275620

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C18H24N4O6S/c1-4-15(17(23)19-16-9-12(2)28-20-16)27-18(24)14-10-13(11-21(14)3)29(25,26)22-7-5-6-8-22/h9-11,15H,4-8H2,1-3H3,(H,19,20,23)
InChIKeyHVFANDASMROMMI-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.68
Rot. Bonds7

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 18275620) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID18275620
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C18H24N4O6S/c1-4-15(17(23)19-16-9-12(2)28-20-16)27-18(24)14-10-13(11-21(14)3)29(25,26)22-7-5-6-8-22/h9-11,15H,4-8H2,1-3H3,(H,19,20,23)
InChIKeyHVFANDASMROMMI-UHFFFAOYSA-N
XLogP1.68
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 18275620) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is CCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is HVFANDASMROMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-4-15(17(23)19-16-9-12(2)28-20-16)27-18(24)14-10-13(11-21(14)3)29(25,26)22-7-5-6-8-22/h9-11,15H,4-8H2,1-3H3,(H,19,20,23).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 18275620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).