[(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]-methylcarbamic acid;2,2,2-trifluoroacetic acid

C47H47F3N12O7 — CID 87307225

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]-methylcarbamic acid;2,2,2-trifluoroacetic acid
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)O.O=C(O)C(F)(F)F
InChIInChI=1S/C45H46N12O5.C2HF3O2/c1-25(2)40(55(3)45(61)62)44(60)57-17-5-7-38(57)42-47-21-35(53-42)27-10-8-26(9-11-27)34-20-46-33-18-28(12-15-31(33)52-34)36-22-48-41(54-36)37-6-4-16-56(37)39(58)23-49-43(59)29-13-14-30-32(19-29)51-24-50-30;3-2(4,5)1(6)7/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,47,53)(H,48,54)(H,49,59)(H,50,51)(H,61,62);(H,6,7)/t37-,38-,40-;/m0./s1
InChIKeyLRUBJJRYLHNVHJ-KWGLCCEXSA-N
MW948.96 g/mol
LogP6.98
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]-methylcarbamic acid;2,2,2-trifluoroacetic acid

[(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]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87307225) has the molecular formula C47H47F3N12O7 and a molecular weight of 948.96 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]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

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]-methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID87307225
Molecular FormulaC47H47F3N12O7
Molecular Weight948.96 g/mol
Exact Mass948.36
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]-methylcarbamic acid;2,2,2-trifluoroacetic acid
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)O.O=C(O)C(F)(F)F
InChIInChI=1S/C45H46N12O5.C2HF3O2/c1-25(2)40(55(3)45(61)62)44(60)57-17-5-7-38(57)42-47-21-35(53-42)27-10-8-26(9-11-27)34-20-46-33-18-28(12-15-31(33)52-34)36-22-48-41(54-36)37-6-4-16-56(37)39(58)23-49-43(59)29-13-14-30-32(19-29)51-24-50-30;3-2(4,5)1(6)7/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,47,53)(H,48,54)(H,49,59)(H,50,51)(H,61,62);(H,6,7)/t37-,38-,40-;/m0./s1
InChIKeyLRUBJJRYLHNVHJ-KWGLCCEXSA-N
XLogP6.98
TPSA259.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.96
LogP ≤ 56.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [(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]-methylcarbamic acid;2,2,2-trifluoroacetic acid with MolForge

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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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
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]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 87307225) 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]-methylcarbamic acid;2,2,2-trifluoroacetic acid.
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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
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]-methylcarbamic acid;2,2,2-trifluoroacetic acid 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)O.O=C(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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LRUBJJRYLHNVHJ-KWGLCCEXSA-N. The full InChI is InChI=1S/C45H46N12O5.C2HF3O2/c1-25(2)40(55(3)45(61)62)44(60)57-17-5-7-38(57)42-47-21-35(53-42)27-10-8-26(9-11-27)34-20-46-33-18-28(12-15-31(33)52-34)36-22-48-41(54-36)37-6-4-16-56(37)39(58)23-49-43(59)29-13-14-30-32(19-29)51-24-50-30;3-2(4,5)1(6)7/h8-15,18-22,24-25,37-38,40H,4-7,16-17,23H2,1-3H3,(H,47,53)(H,48,54)(H,49,59)(H,50,51)(H,61,62);(H,6,7)/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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
[(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]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 948.96 g/mol, XLogP of 6.98, 11 rotatable bonds, 6 hydrogen bond donors, and 10 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]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).