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

C45H47F3N12O7 — CID 87307732

IUPACmethyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]6)cc5)cnc4c3)[nH]2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H46N12O5.C2HF3O2/c1-24(2)38(53(4)43(59)60)42(58)55-16-6-8-36(55)40-47-20-32(51-40)27-11-9-26(10-12-27)31-19-46-30-17-28(13-14-29(30)50-31)33-21-48-39(52-33)35-7-5-15-54(35)37(56)23-49-41(57)34-22-44-25(3)18-45-34;3-2(4,5)1(6)7/h9-14,17-22,24,35-36,38H,5-8,15-16,23H2,1-4H3,(H,47,51)(H,48,52)(H,49,57)(H,59,60);(H,6,7)/t35-,36-,38-;/m0./s1
InChIKeyVWMMDVXEOSAHSJ-AKKRZHBCSA-N
MW924.94 g/mol
LogP6.20
Rot. Bonds11

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

methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87307732) has the molecular formula C45H47F3N12O7 and a molecular weight of 924.94 g/mol. Its IUPAC name is methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID87307732
Molecular FormulaC45H47F3N12O7
Molecular Weight924.94 g/mol
Exact Mass924.36
IUPAC Namemethyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]6)cc5)cnc4c3)[nH]2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H46N12O5.C2HF3O2/c1-24(2)38(53(4)43(59)60)42(58)55-16-6-8-36(55)40-47-20-32(51-40)27-11-9-26(10-12-27)31-19-46-30-17-28(13-14-29(30)50-31)33-21-48-39(52-33)35-7-5-15-54(35)37(56)23-49-41(57)34-22-44-25(3)18-45-34;3-2(4,5)1(6)7/h9-14,17-22,24,35-36,38H,5-8,15-16,23H2,1-4H3,(H,47,51)(H,48,52)(H,49,57)(H,59,60);(H,6,7)/t35-,36-,38-;/m0./s1
InChIKeyVWMMDVXEOSAHSJ-AKKRZHBCSA-N
XLogP6.20
TPSA256.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.94
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-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-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 87307732) is methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]6)cc5)cnc4c3)[nH]2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VWMMDVXEOSAHSJ-AKKRZHBCSA-N. The full InChI is InChI=1S/C43H46N12O5.C2HF3O2/c1-24(2)38(53(4)43(59)60)42(58)55-16-6-8-36(55)40-47-20-32(51-40)27-11-9-26(10-12-27)31-19-46-30-17-28(13-14-29(30)50-31)33-21-48-39(52-33)35-7-5-15-54(35)37(56)23-49-41(57)34-22-44-25(3)18-45-34;3-2(4,5)1(6)7/h9-14,17-22,24,35-36,38H,5-8,15-16,23H2,1-4H3,(H,47,51)(H,48,52)(H,49,57)(H,59,60);(H,6,7)/t35-,36-,38-;/m0./s1.
What are the key properties of methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 924.94 g/mol, XLogP of 6.20, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methylpyrazine-2-carbonyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).