[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid

C43H49F3N10O7 — CID 67200690

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](CC)NC(C)=O)[nH]5)ccc4n3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H48N10O5.C2HF3O2/c1-5-23(3)36(56-41(42)55)40(54)51-18-8-10-35(51)38-44-21-32(48-38)26-13-11-25(12-14-26)31-20-43-30-19-27(15-16-29(30)47-31)33-22-45-37(49-33)34-9-7-17-50(34)39(53)28(6-2)46-24(4)52;3-2(4,5)1(6)7/h11-16,19-23,28,34-36H,5-10,17-18H2,1-4H3,(H2,42,55)(H,44,48)(H,45,49)(H,46,52);(H,6,7)/t23?,28-,34+,35+,36+;/m1./s1
InChIKeyZLASOFJCEVJGEY-SILMSXILSA-N
MW874.92 g/mol
LogP6.46
Rot. Bonds12

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid

[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid (PubChem CID 67200690) has the molecular formula C43H49F3N10O7 and a molecular weight of 874.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid
PubChem CID67200690
Molecular FormulaC43H49F3N10O7
Molecular Weight874.92 g/mol
Exact Mass874.37
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](CC)NC(C)=O)[nH]5)ccc4n3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H48N10O5.C2HF3O2/c1-5-23(3)36(56-41(42)55)40(54)51-18-8-10-35(51)38-44-21-32(48-38)26-13-11-25(12-14-26)31-20-43-30-19-27(15-16-29(30)47-31)33-22-45-37(49-33)34-9-7-17-50(34)39(53)28(6-2)46-24(4)52;3-2(4,5)1(6)7/h11-16,19-23,28,34-36H,5-10,17-18H2,1-4H3,(H2,42,55)(H,44,48)(H,45,49)(H,46,52);(H,6,7)/t23?,28-,34+,35+,36+;/m1./s1
InChIKeyZLASOFJCEVJGEY-SILMSXILSA-N
XLogP6.46
TPSA242.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.92
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;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-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid (CID 67200690) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid is CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](CC)NC(C)=O)[nH]5)ccc4n3)cc2)[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-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is ZLASOFJCEVJGEY-SILMSXILSA-N. The full InChI is InChI=1S/C41H48N10O5.C2HF3O2/c1-5-23(3)36(56-41(42)55)40(54)51-18-8-10-35(51)38-44-21-32(48-38)26-13-11-25(12-14-26)31-20-43-30-19-27(15-16-29(30)47-31)33-22-45-37(49-33)34-9-7-17-50(34)39(53)28(6-2)46-24(4)52;3-2(4,5)1(6)7/h11-16,19-23,28,34-36H,5-10,17-18H2,1-4H3,(H2,42,55)(H,44,48)(H,45,49)(H,46,52);(H,6,7)/t23?,28-,34+,35+,36+;/m1./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 874.92 g/mol, XLogP of 6.46, 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-[4-[6-[2-[(2S)-1-[(2R)-2-acetamidobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67200690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).