[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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

C47H50F3N11O8 — CID 87307681

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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
SMILESCOC(=O)N[C@H](Cc1ccccn1)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/C45H49N11O6.C2HF3O2/c1-26(2)39(54(3)45(60)61)43(58)56-20-8-11-38(56)41-48-24-35(51-41)28-14-12-27(13-15-28)34-23-47-32-21-29(16-17-31(32)50-34)36-25-49-40(52-36)37-10-7-19-55(37)42(57)33(53-44(59)62-4)22-30-9-5-6-18-46-30;3-2(4,5)1(6)7/h5-6,9,12-18,21,23-26,33,37-39H,7-8,10-11,19-20,22H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)(H,60,61);(H,6,7)/t33-,37+,38+,39+;/m1./s1
InChIKeyKWUHYTZLLFAKPD-HBNJLJQDSA-N
MW953.98 g/mol
LogP7.03
Rot. Bonds12

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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 87307681) has the molecular formula C47H50F3N11O8 and a molecular weight of 953.98 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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 CID87307681
Molecular FormulaC47H50F3N11O8
Molecular Weight953.98 g/mol
Exact Mass953.38
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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
SMILESCOC(=O)N[C@H](Cc1ccccn1)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/C45H49N11O6.C2HF3O2/c1-26(2)39(54(3)45(60)61)43(58)56-20-8-11-38(56)41-48-24-35(51-41)28-14-12-27(13-15-28)34-23-47-32-21-29(16-17-31(32)50-34)36-25-49-40(52-36)37-10-7-19-55(37)42(57)33(53-44(59)62-4)22-30-9-5-6-18-46-30;3-2(4,5)1(6)7/h5-6,9,12-18,21,23-26,33,37-39H,7-8,10-11,19-20,22H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)(H,60,61);(H,6,7)/t33-,37+,38+,39+;/m1./s1
InChIKeyKWUHYTZLLFAKPD-HBNJLJQDSA-N
XLogP7.03
TPSA252.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.98
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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 87307681) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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 COC(=O)N[C@H](Cc1ccccn1)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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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 KWUHYTZLLFAKPD-HBNJLJQDSA-N. The full InChI is InChI=1S/C45H49N11O6.C2HF3O2/c1-26(2)39(54(3)45(60)61)43(58)56-20-8-11-38(56)41-48-24-35(51-41)28-14-12-27(13-15-28)34-23-47-32-21-29(16-17-31(32)50-34)36-25-49-40(52-36)37-10-7-19-55(37)42(57)33(53-44(59)62-4)22-30-9-5-6-18-46-30;3-2(4,5)1(6)7/h5-6,9,12-18,21,23-26,33,37-39H,7-8,10-11,19-20,22H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)(H,60,61);(H,6,7)/t33-,37+,38+,39+;/m1./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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 953.98 g/mol, XLogP of 7.03, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-pyridin-2-ylpropanoyl]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 87307681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).