[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

C48H51F3N10O8 — CID 87307649

About [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87307649) has the molecular formula C48H51F3N10O8 and a molecular weight of 952.99 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87307649
• Molecular Formula: C48H51F3N10O8
• Molecular Weight: 952.99 g/mol
• Exact Mass: 952.38
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](Cc6ccccc6)N(C)C(=O)O)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C46H50N10O6.C2HF3O2/c1-27(2)40(53-45(59)62-4)44(58)56-21-9-13-38(56)42-48-25-35(51-42)30-16-14-29(15-17-30)34-24-47-33-23-31(18-19-32(33)50-34)36-26-49-41(52-36)37-12-8-20-55(37)43(57)39(54(3)46(60)61)22-28-10-6-5-7-11-28;3-2(4,5)1(6)7/h5-7,10-11,14-19,23-27,37-40H,8-9,12-13,20-22H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)(H,60,61);(H,6,7)/t37-,38-,39-,40-;/m0./s1
• InChIKey: HNYSGPDEAFCZOR-DZVCAIIVSA-N
• XLogP: 7.64
• TPSA: 239.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.99
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 87307649) is [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](Cc6ccccc6)N(C)C(=O)O)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HNYSGPDEAFCZOR-DZVCAIIVSA-N. The full InChI is InChI=1S/C46H50N10O6.C2HF3O2/c1-27(2)40(53-45(59)62-4)44(58)56-21-9-13-38(56)42-48-25-35(51-42)30-16-14-29(15-17-30)34-24-47-33-23-31(18-19-32(33)50-34)36-26-49-41(52-36)37-12-8-20-55(37)43(57)39(54(3)46(60)61)22-28-10-6-5-7-11-28;3-2(4,5)1(6)7/h5-7,10-11,14-19,23-27,37-40H,8-9,12-13,20-22H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)(H,60,61);(H,6,7)/t37-,38-,39-,40-;/m0./s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?

[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 952.99 g/mol, XLogP of 7.64, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).