(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid

C104H89F12N13O19 — CID 163944323

About (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid

(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid (PubChem CID 163944323) has the molecular formula C104H89F12N13O19 and a molecular weight of 2052.90 g/mol. Its IUPAC name is (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163944323
• Molecular Formula: C104H89F12N13O19
• Molecular Weight: 2052.90 g/mol
• Exact Mass: 2051.62
• IUPAC Name: (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)C3Nc4ccccc4C3=O)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)c(=O)n1C
• InChI: InChI=1S/C26H23F3N4O4.3C26H22F3N3O5/c1-13-11-17(26(27,28)29)20(24(35)33(13)2)15-9-7-14(8-10-15)12-19(25(36)37)32-23(34)22-21(30)16-5-3-4-6-18(16)31-22;3*1-13-11-17(26(27,28)29)20(24(35)32(13)2)15-9-7-14(8-10-15)12-19(25(36)37)31-23(34)21-22(33)16-5-3-4-6-18(16)30-21/h3-11,19,21H,12,30H2,1-2H3,(H,32,34)(H,36,37);3-11,19,30,33H,12H2,1-2H3,(H,31,34)(H,36,37);3-11,19,22,33H,12H2,1-2H3,(H,31,34)(H,36,37);3-11,19,21,30H,12H2,1-2H3,(H,31,34)(H,36,37)/t19-,21?;19-;19-,22?;19-,21?/m0000/s1
• InChIKey: RTTLFPTWHBHZCC-GSFDDGIPSA-N
• XLogP: 13.75
• TPSA: 489.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.90
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid (CID 163944323) is (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)C3Nc4ccccc4C3=O)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)c(=O)n1C.

What is the InChIKey of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

The InChIKey is RTTLFPTWHBHZCC-GSFDDGIPSA-N. The full InChI is InChI=1S/C26H23F3N4O4.3C26H22F3N3O5/c1-13-11-17(26(27,28)29)20(24(35)33(13)2)15-9-7-14(8-10-15)12-19(25(36)37)32-23(34)22-21(30)16-5-3-4-6-18(16)31-22;3*1-13-11-17(26(27,28)29)20(24(35)32(13)2)15-9-7-14(8-10-15)12-19(25(36)37)31-23(34)21-22(33)16-5-3-4-6-18(16)30-21/h3-11,19,21H,12,30H2,1-2H3,(H,32,34)(H,36,37);3-11,19,30,33H,12H2,1-2H3,(H,31,34)(H,36,37);3-11,19,22,33H,12H2,1-2H3,(H,31,34)(H,36,37);3-11,19,21,30H,12H2,1-2H3,(H,31,34)(H,36,37)/t19-,21?;19-;19-,22?;19-,21?/m0000/s1.

What are the key properties of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid has a molecular weight of 2052.90 g/mol, XLogP of 13.75, 24 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163944323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).