3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide

C21H29F3N4O6 — CID 11712874

IUPAC3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)on1
InChIInChI=1S/C21H29F3N4O6/c1-10(2)15(17(29)21(22,23)24)25-18(30)12-7-6-8-28(12)20(32)16(11(3)4)26-19(31)13-9-14(33-5)27-34-13/h9-12,15-16H,6-8H2,1-5H3,(H,25,30)(H,26,31)/t12-,15-,16-/m0/s1
InChIKeyONQXSSGZIJRNGC-RCBQFDQVSA-N
MW490.48 g/mol
LogP1.70
Rot. Bonds9

About 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide

3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 11712874) has the molecular formula C21H29F3N4O6 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID11712874
Molecular FormulaC21H29F3N4O6
Molecular Weight490.48 g/mol
Exact Mass490.20
IUPAC Name3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)on1
InChIInChI=1S/C21H29F3N4O6/c1-10(2)15(17(29)21(22,23)24)25-18(30)12-7-6-8-28(12)20(32)16(11(3)4)26-19(31)13-9-14(33-5)27-34-13/h9-12,15-16H,6-8H2,1-5H3,(H,25,30)(H,26,31)/t12-,15-,16-/m0/s1
InChIKeyONQXSSGZIJRNGC-RCBQFDQVSA-N
XLogP1.70
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide (CID 11712874) is 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide is COc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)on1.
What is the InChIKey of 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is ONQXSSGZIJRNGC-RCBQFDQVSA-N. The full InChI is InChI=1S/C21H29F3N4O6/c1-10(2)15(17(29)21(22,23)24)25-18(30)12-7-6-8-28(12)20(32)16(11(3)4)26-19(31)13-9-14(33-5)27-34-13/h9-12,15-16H,6-8H2,1-5H3,(H,25,30)(H,26,31)/t12-,15-,16-/m0/s1.
What are the key properties of 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide?
3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11712874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).