(2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate

C27H32F3N7O7S — CID 87377968

About (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate

(2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 87377968) has the molecular formula C27H32F3N7O7S and a molecular weight of 655.66 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate
• PubChem CID: 87377968
• Molecular Formula: C27H32F3N7O7S
• Molecular Weight: 655.66 g/mol
• Exact Mass: 655.20
• IUPAC Name: (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate
• SMILES: CCOC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.CN(C)C(=O)[C@@H](N)CO
• InChI: InChI=1S/C22H20F3N5O5S.C5H12N2O2/c1-3-34-19(33)15(10-31)26-18(32)11-4-7-16-14(8-11)27-20(30(16)2)29-21-28-13-6-5-12(9-17(13)36-21)35-22(23,24)25;1-7(2)5(9)4(6)3-8/h4-9,15,31H,3,10H2,1-2H3,(H,26,32)(H,27,28,29);4,8H,3,6H2,1-2H3/t15-;4-/m00/s1
• InChIKey: UNVCREFDMDCAOH-APOATFQMSA-N
• XLogP: 1.87
• TPSA: 194.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate?

The IUPAC name of (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate (CID 87377968) is (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate?

The canonical SMILES for (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate is CCOC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.CN(C)C(=O)[C@@H](N)CO.

What is the InChIKey of (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate?

The InChIKey is UNVCREFDMDCAOH-APOATFQMSA-N. The full InChI is InChI=1S/C22H20F3N5O5S.C5H12N2O2/c1-3-34-19(33)15(10-31)26-18(32)11-4-7-16-14(8-11)27-20(30(16)2)29-21-28-13-6-5-12(9-17(13)36-21)35-22(23,24)25;1-7(2)5(9)4(6)3-8/h4-9,15,31H,3,10H2,1-2H3,(H,26,32)(H,27,28,29);4,8H,3,6H2,1-2H3/t15-;4-/m00/s1.

What are the key properties of (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate?

(2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 655.66 g/mol, XLogP of 1.87, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-hydroxy-N,N-dimethylpropanamide;ethyl (2S)-3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 87377968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).