[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate

C47H45F3N12O6 — CID 87307226

IUPAC[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C47H45F3N12O6/c1-25(2)40(60(3)46(67)68-45(66)47(48,49)50)44(65)62-17-5-7-38(62)42-52-21-35(58-42)27-10-8-26(9-11-27)34-20-51-33-18-28(12-15-31(33)57-34)36-22-53-41(59-36)37-6-4-16-61(37)39(63)23-54-43(64)29-13-14-30-32(19-29)56-24-55-30/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,52,58)(H,53,59)(H,54,64)(H,55,56)/t37-,38-,40-/m0/s1
InChIKeyVLRCKFLQSKLCGA-ZHTZQEILSA-N
MW930.95 g/mol
LogP6.89
Rot. Bonds11

About [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate

[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate (PubChem CID 87307226) has the molecular formula C47H45F3N12O6 and a molecular weight of 930.95 g/mol. Its IUPAC name is [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate
PubChem CID87307226
Molecular FormulaC47H45F3N12O6
Molecular Weight930.95 g/mol
Exact Mass930.35
IUPAC Name[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C47H45F3N12O6/c1-25(2)40(60(3)46(67)68-45(66)47(48,49)50)44(65)62-17-5-7-38(62)42-52-21-35(58-42)27-10-8-26(9-11-27)34-20-51-33-18-28(12-15-31(33)57-34)36-22-53-41(59-36)37-6-4-16-61(37)39(63)23-54-43(64)29-13-14-30-32(19-29)56-24-55-30/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,52,58)(H,53,59)(H,54,64)(H,55,56)/t37-,38-,40-/m0/s1
InChIKeyVLRCKFLQSKLCGA-ZHTZQEILSA-N
XLogP6.89
TPSA228.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.95
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate?
The IUPAC name of [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate (CID 87307226) is [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)CNC(=O)c6ccc7nc[nH]c7c6)[nH]5)ccc4n3)cc2)[nH]1)N(C)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate?
The InChIKey is VLRCKFLQSKLCGA-ZHTZQEILSA-N. The full InChI is InChI=1S/C47H45F3N12O6/c1-25(2)40(60(3)46(67)68-45(66)47(48,49)50)44(65)62-17-5-7-38(62)42-52-21-35(58-42)27-10-8-26(9-11-27)34-20-51-33-18-28(12-15-31(33)57-34)36-22-53-41(59-36)37-6-4-16-61(37)39(63)23-54-43(64)29-13-14-30-32(19-29)56-24-55-30/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,52,58)(H,53,59)(H,54,64)(H,55,56)/t37-,38-,40-/m0/s1.
What are the key properties of [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate?
[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate has a molecular weight of 930.95 g/mol, XLogP of 6.89, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(3H-benzimidazole-5-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxalin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87307226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).