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

C50H52F3N11O8 — CID 87307421

IUPACmethyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)CN6C(=O)CCc7ccccc76)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C48H51N11O6.C2HF3O2/c1-28(2)44(56(3)48(64)65)47(63)58-21-7-11-40(58)46-51-24-36(54-46)30-14-12-29(13-15-30)35-23-49-34-22-32(16-18-33(34)53-35)37-25-52-45(55-37)39-10-6-20-57(39)43(62)26-50-41(60)27-59-38-9-5-4-8-31(38)17-19-42(59)61;3-2(4,5)1(6)7/h4-5,8-9,12-16,18,22-25,28,39-40,44H,6-7,10-11,17,19-21,26-27H2,1-3H3,(H,50,60)(H,51,54)(H,52,55)(H,64,65);(H,6,7)/t39-,40-,44-;/m0./s1
InChIKeyOCZKIWDOCZWSSJ-BYPIWWLISA-N
MW992.03 g/mol
LogP6.77
Rot. Bonds12

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

methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87307421) has the molecular formula C50H52F3N11O8 and a molecular weight of 992.03 g/mol. Its IUPAC name is methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID87307421
Molecular FormulaC50H52F3N11O8
Molecular Weight992.03 g/mol
Exact Mass991.40
IUPAC Namemethyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)CN6C(=O)CCc7ccccc76)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C48H51N11O6.C2HF3O2/c1-28(2)44(56(3)48(64)65)47(63)58-21-7-11-40(58)46-51-24-36(54-46)30-14-12-29(13-15-30)35-23-49-34-22-32(16-18-33(34)53-35)37-25-52-45(55-37)39-10-6-20-57(39)43(62)26-50-41(60)27-59-38-9-5-4-8-31(38)17-19-42(59)61;3-2(4,5)1(6)7/h4-5,8-9,12-16,18,22-25,28,39-40,44H,6-7,10-11,17,19-21,26-27H2,1-3H3,(H,50,60)(H,51,54)(H,52,55)(H,64,65);(H,6,7)/t39-,40-,44-;/m0./s1
InChIKeyOCZKIWDOCZWSSJ-BYPIWWLISA-N
XLogP6.77
TPSA251.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.03
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 87307421) is methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)CN6C(=O)CCc7ccccc76)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OCZKIWDOCZWSSJ-BYPIWWLISA-N. The full InChI is InChI=1S/C48H51N11O6.C2HF3O2/c1-28(2)44(56(3)48(64)65)47(63)58-21-7-11-40(58)46-51-24-36(54-46)30-14-12-29(13-15-30)35-23-49-34-22-32(16-18-33(34)53-35)37-25-52-45(55-37)39-10-6-20-57(39)43(62)26-50-41(60)27-59-38-9-5-4-8-31(38)17-19-42(59)61;3-2(4,5)1(6)7/h4-5,8-9,12-16,18,22-25,28,39-40,44H,6-7,10-11,17,19-21,26-27H2,1-3H3,(H,50,60)(H,51,54)(H,52,55)(H,64,65);(H,6,7)/t39-,40-,44-;/m0./s1.
What are the key properties of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 992.03 g/mol, XLogP of 6.77, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).