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

C45H45F9N10O12S2 — CID 158620567

About 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

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 (PubChem CID 158620567) has the molecular formula C45H45F9N10O12S2 and a molecular weight of 1153.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158620567
• Molecular Formula: C45H45F9N10O12S2
• Molecular Weight: 1153.03 g/mol
• Exact Mass: 1152.25
• IUPAC Name: 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
• SMILES: COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O6S.C19H18F3N5O4S.C2HF3O2/c1-23(2,3)38-22(36)29-11-16(21(35)37-4)31-20(34)18-14(24(25,26)27)8-17(39-18)19(33)28-9-12-6-5-7-15-13(12)10-30-32-15;1-31-18(30)13(6-23)26-17(29)15-11(19(20,21)22)5-14(32-15)16(28)24-7-9-3-2-4-12-10(9)8-25-27-12;3-2(4,5)1(6)7/h5-8,10,16H,9,11H2,1-4H3,(H,28,33)(H,29,36)(H,30,32)(H,31,34);2-5,8,13H,6-7,23H2,1H3,(H,24,28)(H,25,27)(H,26,29);(H,6,7)/t16-;13-;/m00./s1
• InChIKey: OSCYBMCRTKNYQM-FCUVVQNASA-N
• XLogP: 5.81
• TPSA: 328.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1153.03
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is OSCYBMCRTKNYQM-FCUVVQNASA-N. The full InChI is InChI=1S/C24H26F3N5O6S.C19H18F3N5O4S.C2HF3O2/c1-23(2,3)38-22(36)29-11-16(21(35)37-4)31-20(34)18-14(24(25,26)27)8-17(39-18)19(33)28-9-12-6-5-7-15-13(12)10-30-32-15;1-31-18(30)13(6-23)26-17(29)15-11(19(20,21)22)5-14(32-15)16(28)24-7-9-3-2-4-12-10(9)8-25-27-12;3-2(4,5)1(6)7/h5-8,10,16H,9,11H2,1-4H3,(H,28,33)(H,29,36)(H,30,32)(H,31,34);2-5,8,13H,6-7,23H2,1H3,(H,24,28)(H,25,27)(H,26,29);(H,6,7)/t16-;13-;/m00./s1.

What are the key properties of 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?

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 has a molecular weight of 1153.03 g/mol, XLogP of 5.81, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158620567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).