(2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

C16H24F3N3O4 — CID 21155714

IUPAC(2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C16H24F3N3O4/c1-8(2)12(13(24)16(17,18)19)21-14(25)11-6-5-7-22(11)15(26)9(3)20-10(4)23/h8-9,11-12H,5-7H2,1-4H3,(H,20,23)(H,21,25)/t9-,11-,12?/m0/s1
InChIKeyUIVHXYHBMDPWME-HFLPBZFISA-N
MW379.38 g/mol
LogP0.77
Rot. Bonds6

About (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 21155714) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
PubChem CID21155714
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name(2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C16H24F3N3O4/c1-8(2)12(13(24)16(17,18)19)21-14(25)11-6-5-7-22(11)15(26)9(3)20-10(4)23/h8-9,11-12H,5-7H2,1-4H3,(H,20,23)(H,21,25)/t9-,11-,12?/m0/s1
InChIKeyUIVHXYHBMDPWME-HFLPBZFISA-N
XLogP0.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-N-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)pentanediamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 21155714) is (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is UIVHXYHBMDPWME-HFLPBZFISA-N. The full InChI is InChI=1S/C16H24F3N3O4/c1-8(2)12(13(24)16(17,18)19)21-14(25)11-6-5-7-22(11)15(26)9(3)20-10(4)23/h8-9,11-12H,5-7H2,1-4H3,(H,20,23)(H,21,25)/t9-,11-,12?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 379.38 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21155714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).