methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

C22H20F6N4O6S — CID 86671259

IUPACmethyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S.C2HF3O2/c1-31-19(30)14(8-24)27-18(29)16-12(20(21,22)23)7-15(32-16)17(28)26-9-10-3-2-4-13-11(10)5-6-25-13;3-2(4,5)1(6)7/h2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t14-;/m0./s1
InChIKeyMQZBBGHOVXVCAN-UQKRIMTDSA-N
MW582.48 g/mol
LogP3.04
Rot. Bonds7

About methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 86671259) has the molecular formula C22H20F6N4O6S and a molecular weight of 582.48 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID86671259
Molecular FormulaC22H20F6N4O6S
Molecular Weight582.48 g/mol
Exact Mass582.10
IUPAC Namemethyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S.C2HF3O2/c1-31-19(30)14(8-24)27-18(29)16-12(20(21,22)23)7-15(32-16)17(28)26-9-10-3-2-4-13-11(10)5-6-25-13;3-2(4,5)1(6)7/h2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t14-;/m0./s1
InChIKeyMQZBBGHOVXVCAN-UQKRIMTDSA-N
XLogP3.04
TPSA163.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.48
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 86671259) is methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is MQZBBGHOVXVCAN-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H19F3N4O4S.C2HF3O2/c1-31-19(30)14(8-24)27-18(29)16-12(20(21,22)23)7-15(32-16)17(28)26-9-10-3-2-4-13-11(10)5-6-25-13;3-2(4,5)1(6)7/h2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t14-;/m0./s1.
What are the key properties of methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 582.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86671259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).