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

C43H49F3N10O7 — CID 67200687

IUPAC[(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(NC(C)=O)C(=O)N1CCCC1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H48N10O5.C2HF3O2/c1-6-28(46-24(4)52)38(53)50-17-7-9-34(50)36-45-22-33(49-36)27-15-16-29-30(19-27)43-20-31(47-29)25-11-13-26(14-12-25)32-21-44-37(48-32)35-10-8-18-51(35)39(54)41(5,23(2)3)56-40(42)55;3-2(4,5)1(6)7/h11-16,19-23,28,34-35H,6-10,17-18H2,1-5H3,(H2,42,55)(H,44,48)(H,45,49)(H,46,52);(H,6,7)/t28?,34?,35?,41-;/m0./s1
InChIKeyZPMHVRREXTYMRH-YTNZKGSQSA-N
MW874.92 g/mol
LogP6.46
Rot. Bonds11

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

[(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid (PubChem CID 67200687) has the molecular formula C43H49F3N10O7 and a molecular weight of 874.92 g/mol. Its IUPAC name is [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid
PubChem CID67200687
Molecular FormulaC43H49F3N10O7
Molecular Weight874.92 g/mol
Exact Mass874.37
IUPAC Name[(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(NC(C)=O)C(=O)N1CCCC1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H48N10O5.C2HF3O2/c1-6-28(46-24(4)52)38(53)50-17-7-9-34(50)36-45-22-33(49-36)27-15-16-29-30(19-27)43-20-31(47-29)25-11-13-26(14-12-25)32-21-44-37(48-32)35-10-8-18-51(35)39(54)41(5,23(2)3)56-40(42)55;3-2(4,5)1(6)7/h11-16,19-23,28,34-35H,6-10,17-18H2,1-5H3,(H2,42,55)(H,44,48)(H,45,49)(H,46,52);(H,6,7)/t28?,34?,35?,41-;/m0./s1
InChIKeyZPMHVRREXTYMRH-YTNZKGSQSA-N
XLogP6.46
TPSA242.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
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-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-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-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid (CID 67200687) is [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid is CCC(NC(C)=O)C(=O)N1CCCC1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is ZPMHVRREXTYMRH-YTNZKGSQSA-N. The full InChI is InChI=1S/C41H48N10O5.C2HF3O2/c1-6-28(46-24(4)52)38(53)50-17-7-9-34(50)36-45-22-33(49-36)27-15-16-29-30(19-27)43-20-31(47-29)25-11-13-26(14-12-25)32-21-44-37(48-32)35-10-8-18-51(35)39(54)41(5,23(2)3)56-40(42)55;3-2(4,5)1(6)7/h11-16,19-23,28,34-35H,6-10,17-18H2,1-5H3,(H2,42,55)(H,44,48)(H,45,49)(H,46,52);(H,6,7)/t28?,34?,35?,41-;/m0./s1.
What are the key properties of [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid?
[(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 874.92 g/mol, XLogP of 6.46, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[5-[4-[6-[2-[1-(2-acetamidobutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-1-oxobutan-2-yl] carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67200687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).