[methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate

C44H44F3N11O7 — CID 87306669

IUPAC[methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)OC(=O)C(F)(F)F)[nH]6)cc5)cnc4c3)[nH]2)no1
InChIInChI=1S/C44H44F3N11O7/c1-23(2)37(56(4)43(63)64-42(62)44(45,46)47)41(61)58-16-6-8-35(58)39-49-20-32(53-39)26-11-9-25(10-12-26)31-19-48-29-18-27(13-14-28(29)52-31)33-21-50-38(54-33)34-7-5-15-57(34)36(59)22-51-40(60)30-17-24(3)65-55-30/h9-14,17-21,23,34-35,37H,5-8,15-16,22H2,1-4H3,(H,49,53)(H,50,54)(H,51,60)/t34-,35-,37-/m0/s1
InChIKeyHDCJWOORVMVIJK-IWQNTTPNSA-N
MW895.90 g/mol
LogP6.31
Rot. Bonds11

About [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate

[methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate (PubChem CID 87306669) has the molecular formula C44H44F3N11O7 and a molecular weight of 895.90 g/mol. Its IUPAC name is [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate
PubChem CID87306669
Molecular FormulaC44H44F3N11O7
Molecular Weight895.90 g/mol
Exact Mass895.34
IUPAC Name[methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)OC(=O)C(F)(F)F)[nH]6)cc5)cnc4c3)[nH]2)no1
InChIInChI=1S/C44H44F3N11O7/c1-23(2)37(56(4)43(63)64-42(62)44(45,46)47)41(61)58-16-6-8-35(58)39-49-20-32(53-39)26-11-9-25(10-12-26)31-19-48-29-18-27(13-14-28(29)52-31)33-21-50-38(54-33)34-7-5-15-57(34)36(59)22-51-40(60)30-17-24(3)65-55-30/h9-14,17-21,23,34-35,37H,5-8,15-16,22H2,1-4H3,(H,49,53)(H,50,54)(H,51,60)/t34-,35-,37-/m0/s1
InChIKeyHDCJWOORVMVIJK-IWQNTTPNSA-N
XLogP6.31
TPSA225.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.90
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate 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-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate?
The IUPAC name of [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate (CID 87306669) is [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate is Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2c2ncc(-c3ccc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](C(C)C)N(C)C(=O)OC(=O)C(F)(F)F)[nH]6)cc5)cnc4c3)[nH]2)no1.
What is the InChIKey of [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate?
The InChIKey is HDCJWOORVMVIJK-IWQNTTPNSA-N. The full InChI is InChI=1S/C44H44F3N11O7/c1-23(2)37(56(4)43(63)64-42(62)44(45,46)47)41(61)58-16-6-8-35(58)39-49-20-32(53-39)26-11-9-25(10-12-26)31-19-48-29-18-27(13-14-28(29)52-31)33-21-50-38(54-33)34-7-5-15-57(34)36(59)22-51-40(60)30-17-24(3)65-55-30/h9-14,17-21,23,34-35,37H,5-8,15-16,22H2,1-4H3,(H,49,53)(H,50,54)(H,51,60)/t34-,35-,37-/m0/s1.
What are the key properties of [methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate?
[methyl-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-[(5-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate has a molecular weight of 895.90 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-methyl-1,2-oxazole-3-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]carbamoyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87306669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).