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

C22H27F3N4O5S — CID 67259129

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

(2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67259129) has the molecular formula C22H27F3N4O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67259129
• Molecular Formula: C22H27F3N4O5S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.17
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N4O3S.C2HF3O2/c1-11(2)16(23-18(26)12(3)21)20(27)24-10-6-8-14(24)17(25)19-22-13-7-4-5-9-15(13)28-19;3-2(4,5)1(6)7/h4-5,7,9,11-12,14,16H,6,8,10,21H2,1-3H3,(H,23,26);(H,6,7)/t12-,14-,16-;/m0./s1
• InChIKey: XHAJSSKNZHGORJ-SAJNASKISA-N
• XLogP: 2.59
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 67259129) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-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)c1nc2ccccc2s1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is XHAJSSKNZHGORJ-SAJNASKISA-N. The full InChI is InChI=1S/C20H26N4O3S.C2HF3O2/c1-11(2)16(23-18(26)12(3)21)20(27)24-10-6-8-14(24)17(25)19-22-13-7-4-5-9-15(13)28-19;3-2(4,5)1(6)7/h4-5,7,9,11-12,14,16H,6,8,10,21H2,1-3H3,(H,23,26);(H,6,7)/t12-,14-,16-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.54 g/mol, XLogP of 2.59, 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)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67259129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).