(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid

C18H25F3N4O5S — CID 67132777

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)c1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3S.C2HF3O2/c1-9(2)12(19-14(22)10(3)17)16(23)20-7-4-5-11(20)13(21)15-18-6-8-24-15;3-2(4,5)1(6)7/h6,8-12H,4-5,7,17H2,1-3H3,(H,19,22);(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyAYEVWCRIXBNNME-LFELFHSZSA-N
MW466.48 g/mol
LogP1.44
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67132777) has the molecular formula C18H25F3N4O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67132777
Molecular FormulaC18H25F3N4O5S
Molecular Weight466.48 g/mol
Exact Mass466.15
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)c1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3S.C2HF3O2/c1-9(2)12(19-14(22)10(3)17)16(23)20-7-4-5-11(20)13(21)15-18-6-8-24-15;3-2(4,5)1(6)7/h6,8-12H,4-5,7,17H2,1-3H3,(H,19,22);(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyAYEVWCRIXBNNME-LFELFHSZSA-N
XLogP1.44
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 67132777) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)c1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AYEVWCRIXBNNME-LFELFHSZSA-N. The full InChI is InChI=1S/C16H24N4O3S.C2HF3O2/c1-9(2)12(19-14(22)10(3)17)16(23)20-7-4-5-11(20)13(21)15-18-6-8-24-15;3-2(4,5)1(6)7/h6,8-12H,4-5,7,17H2,1-3H3,(H,19,22);(H,6,7)/t10-,11-,12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67132777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).