methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-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

C37H40F3N9O5 — CID 66848122

IUPACmethyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-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]6CCCN6)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39N9O3.C2HF3O2/c1-20(2)31(43(3)35(46)47)34(45)44-15-5-7-30(44)33-39-18-28(42-33)22-10-8-21(9-11-22)27-17-37-26-16-23(12-13-24(26)40-27)29-19-38-32(41-29)25-6-4-14-36-25;3-2(4,5)1(6)7/h8-13,16-20,25,30-31,36H,4-7,14-15H2,1-3H3,(H,38,41)(H,39,42)(H,46,47);(H,6,7)/t25-,30-,31-;/m0./s1
InChIKeyMWYVUKBNQXNYAI-RAIOVXONSA-N
MW747.78 g/mol
LogP6.43
Rot. Bonds8

About methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-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)-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 66848122) has the molecular formula C37H40F3N9O5 and a molecular weight of 747.78 g/mol. Its IUPAC name is methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-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)-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 CID66848122
Molecular FormulaC37H40F3N9O5
Molecular Weight747.78 g/mol
Exact Mass747.31
IUPAC Namemethyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-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]6CCCN6)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39N9O3.C2HF3O2/c1-20(2)31(43(3)35(46)47)34(45)44-15-5-7-30(44)33-39-18-28(42-33)22-10-8-21(9-11-22)27-17-37-26-16-23(12-13-24(26)40-27)29-19-38-32(41-29)25-6-4-14-36-25;3-2(4,5)1(6)7/h8-13,16-20,25,30-31,36H,4-7,14-15H2,1-3H3,(H,38,41)(H,39,42)(H,46,47);(H,6,7)/t25-,30-,31-;/m0./s1
InChIKeyMWYVUKBNQXNYAI-RAIOVXONSA-N
XLogP6.43
TPSA193.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.78
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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)-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)-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 66848122) is methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-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)-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)-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]6CCCN6)[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)-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 MWYVUKBNQXNYAI-RAIOVXONSA-N. The full InChI is InChI=1S/C35H39N9O3.C2HF3O2/c1-20(2)31(43(3)35(46)47)34(45)44-15-5-7-30(44)33-39-18-28(42-33)22-10-8-21(9-11-22)27-17-37-26-16-23(12-13-24(26)40-27)29-19-38-32(41-29)25-6-4-14-36-25;3-2(4,5)1(6)7/h8-13,16-20,25,30-31,36H,4-7,14-15H2,1-3H3,(H,38,41)(H,39,42)(H,46,47);(H,6,7)/t25-,30-,31-;/m0./s1.
What are the key properties of methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-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)-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 747.78 g/mol, XLogP of 6.43, 8 rotatable bonds, 5 hydrogen bond donors, and 8 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)-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 66848122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).