methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

C44H46F3N11O8 — CID 87306668

About methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87306668) has the molecular formula C44H46F3N11O8 and a molecular weight of 913.91 g/mol. Its IUPAC name is methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87306668
• Molecular Formula: C44H46F3N11O8
• Molecular Weight: 913.91 g/mol
• Exact Mass: 913.35
• IUPAC Name: methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]6)cc5)cnc4c3)[nH]2)no1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H45N11O6.C2HF3O2/c1-23(2)37(51(4)42(57)58)41(56)53-16-6-8-35(53)39-44-20-32(48-39)26-11-9-25(10-12-26)31-19-43-29-18-27(13-14-28(29)47-31)33-21-45-38(49-33)34-7-5-15-52(34)36(54)22-46-40(55)30-17-24(3)59-50-30;3-2(4,5)1(6)7/h9-14,17-21,23,34-35,37H,5-8,15-16,22H2,1-4H3,(H,44,48)(H,45,49)(H,46,55)(H,57,58);(H,6,7)/t34-,35-,37-;/m0./s1
• InChIKey: SDDPJQZTVAOFOG-SBIZVRHESA-N
• XLogP: 6.40
• TPSA: 256.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.91
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 87306668) is methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]6)cc5)cnc4c3)[nH]2)no1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SDDPJQZTVAOFOG-SBIZVRHESA-N. The full InChI is InChI=1S/C42H45N11O6.C2HF3O2/c1-23(2)37(51(4)42(57)58)41(56)53-16-6-8-35(53)39-44-20-32(48-39)26-11-9-25(10-12-26)31-19-43-29-18-27(13-14-28(29)47-31)33-21-45-38(49-33)34-7-5-15-52(34)36(54)22-46-40(55)30-17-24(3)59-50-30;3-2(4,5)1(6)7/h9-14,17-21,23,34-35,37H,5-8,15-16,22H2,1-4H3,(H,44,48)(H,45,49)(H,46,55)(H,57,58);(H,6,7)/t34-,35-,37-;/m0./s1.

What are the key properties of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 913.91 g/mol, XLogP of 6.40, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87306668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).