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

C43H49F3N10O8 — CID 67199982

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H48N10O6.C2HF3O2/c1-6-27(48-40(54)57-5)38(52)50-17-7-9-33(50)36-44-22-32(47-36)26-15-16-28-29(19-26)42-20-30(45-28)24-11-13-25(14-12-24)31-21-43-37(46-31)34-10-8-18-51(34)39(53)35(23(2)3)49(4)41(55)56;3-2(4,5)1(6)7/h11-16,19-23,27,33-35H,6-10,17-18H2,1-5H3,(H,43,46)(H,44,47)(H,48,54)(H,55,56);(H,6,7)/t27-,33-,34-,35-;/m0./s1
InChIKeyVYLOEHGORHNGLX-MBTSVKPVSA-N
MW890.92 g/mol
LogP6.81
Rot. Bonds11

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

[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 67199982) has the molecular formula C43H49F3N10O8 and a molecular weight of 890.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID67199982
Molecular FormulaC43H49F3N10O8
Molecular Weight890.92 g/mol
Exact Mass890.37
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H48N10O6.C2HF3O2/c1-6-27(48-40(54)57-5)38(52)50-17-7-9-33(50)36-44-22-32(47-36)26-15-16-28-29(19-26)42-20-30(45-28)24-11-13-25(14-12-24)31-21-43-37(46-31)34-10-8-18-51(34)39(53)35(23(2)3)49(4)41(55)56;3-2(4,5)1(6)7/h11-16,19-23,27,33-35H,6-10,17-18H2,1-5H3,(H,43,46)(H,44,47)(H,48,54)(H,55,56);(H,6,7)/t27-,33-,34-,35-;/m0./s1
InChIKeyVYLOEHGORHNGLX-MBTSVKPVSA-N
XLogP6.81
TPSA239.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.92
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 67199982) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VYLOEHGORHNGLX-MBTSVKPVSA-N. The full InChI is InChI=1S/C41H48N10O6.C2HF3O2/c1-6-27(48-40(54)57-5)38(52)50-17-7-9-33(50)36-44-22-32(47-36)26-15-16-28-29(19-26)42-20-30(45-28)24-11-13-25(14-12-24)31-21-43-37(46-31)34-10-8-18-51(34)39(53)35(23(2)3)49(4)41(55)56;3-2(4,5)1(6)7/h11-16,19-23,27,33-35H,6-10,17-18H2,1-5H3,(H,43,46)(H,44,47)(H,48,54)(H,55,56);(H,6,7)/t27-,33-,34-,35-;/m0./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 890.92 g/mol, XLogP of 6.81, 11 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-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67199982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).