methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

C22H20F6N4O7S — CID 86671262

IUPACmethyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O5S.C2HF3O2/c1-32-19(31)13(7-24)27-18(30)16-11(20(21,22)23)6-14(33-16)17(29)25-8-9-3-2-4-12-10(9)5-15(28)26-12;3-2(4,5)1(6)7/h2-4,6,13H,5,7-8,24H2,1H3,(H,25,29)(H,26,28)(H,27,30);(H,6,7)/t13-;/m0./s1
InChIKeyQRFKPHGXVFEHOR-ZOWNYOTGSA-N
MW598.48 g/mol
LogP2.05
Rot. Bonds7

About methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 86671262) has the molecular formula C22H20F6N4O7S and a molecular weight of 598.48 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID86671262
Molecular FormulaC22H20F6N4O7S
Molecular Weight598.48 g/mol
Exact Mass598.10
IUPAC Namemethyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O5S.C2HF3O2/c1-32-19(31)13(7-24)27-18(30)16-11(20(21,22)23)6-14(33-16)17(29)25-8-9-3-2-4-12-10(9)5-15(28)26-12;3-2(4,5)1(6)7/h2-4,6,13H,5,7-8,24H2,1H3,(H,25,29)(H,26,28)(H,27,30);(H,6,7)/t13-;/m0./s1
InChIKeyQRFKPHGXVFEHOR-ZOWNYOTGSA-N
XLogP2.05
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.48
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 86671262) is methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is QRFKPHGXVFEHOR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H19F3N4O5S.C2HF3O2/c1-32-19(31)13(7-24)27-18(30)16-11(20(21,22)23)6-14(33-16)17(29)25-8-9-3-2-4-12-10(9)5-15(28)26-12;3-2(4,5)1(6)7/h2-4,6,13H,5,7-8,24H2,1H3,(H,25,29)(H,26,28)(H,27,30);(H,6,7)/t13-;/m0./s1.
What are the key properties of methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 598.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86671262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).