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

C47H47F9N8O12S2 — CID 159380769

IUPACmethyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N4O6S.C20H19F3N4O4S.C2HF3O2/c1-24(2,3)38-23(36)31-12-17(22(35)37-4)32-21(34)19-15(25(26,27)28)10-18(39-19)20(33)30-11-13-6-5-7-16-14(13)8-9-29-16;1-31-19(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/h5-10,17,29H,11-12H2,1-4H3,(H,30,33)(H,31,36)(H,32,34);2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t17-;14-;/m00./s1
InChIKeyJWZZADLFOORBTO-MCXHNFCDSA-N
MW1151.05 g/mol
LogP7.02
Rot. Bonds15

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

methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 159380769) has the molecular formula C47H47F9N8O12S2 and a molecular weight of 1151.05 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID159380769
Molecular FormulaC47H47F9N8O12S2
Molecular Weight1151.05 g/mol
Exact Mass1150.26
IUPAC Namemethyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N4O6S.C20H19F3N4O4S.C2HF3O2/c1-24(2,3)38-23(36)31-12-17(22(35)37-4)32-21(34)19-15(25(26,27)28)10-18(39-19)20(33)30-11-13-6-5-7-16-14(13)8-9-29-16;1-31-19(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/h5-10,17,29H,11-12H2,1-4H3,(H,30,33)(H,31,36)(H,32,34);2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t17-;14-;/m00./s1
InChIKeyJWZZADLFOORBTO-MCXHNFCDSA-N
XLogP7.02
TPSA302.23 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.05
LogP ≤ 57.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

(S)-2-({5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid
CID 60202699
2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68226708
(S)-3-tert-Butoxycarbonylamino-2-({5-[(1H-indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-propionic acid methyl ester
CID 68226769
methyl 2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68226770
(S)-2-([5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl]-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid methyl ester
CID 68226934
methyl 2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 68226935
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 68271185
methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 77447428
(S)-3-Amino-2-({5-[(1H-indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 86671259
(2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 158053847
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 158620567
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 158736003

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;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid (CID 159380769) is methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.COC(=O)[C@H](CNC(=O)OC(C)(C)C)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;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is JWZZADLFOORBTO-MCXHNFCDSA-N. The full InChI is InChI=1S/C25H27F3N4O6S.C20H19F3N4O4S.C2HF3O2/c1-24(2,3)38-23(36)31-12-17(22(35)37-4)32-21(34)19-15(25(26,27)28)10-18(39-19)20(33)30-11-13-6-5-7-16-14(13)8-9-29-16;1-31-19(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/h5-10,17,29H,11-12H2,1-4H3,(H,30,33)(H,31,36)(H,32,34);2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t17-;14-;/m00./s1.
What are the key properties of methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1151.05 g/mol, XLogP of 7.02, 15 rotatable bonds, 9 hydrogen bond donors, and 14 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;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159380769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).