[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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

C44H51F3N10O7 — CID 67198561

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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
SMILESCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H50N10O5.C2HF3O2/c1-6-9-30(46-25(4)53)40(54)51-18-7-10-35(51)38-45-23-34(49-38)28-16-17-29-31(20-28)43-21-32(47-29)26-12-14-27(15-13-26)33-22-44-39(48-33)36-11-8-19-52(36)41(55)37(24(2)3)50(5)42(56)57;3-2(4,5)1(6)7/h12-17,20-24,30,35-37H,6-11,18-19H2,1-5H3,(H,44,48)(H,45,49)(H,46,53)(H,56,57);(H,6,7)/t30-,35-,36-,37-;/m0./s1
InChIKeyQPMLMOWWLAKZSS-MBDYEVMESA-N
MW888.95 g/mol
LogP6.98
Rot. Bonds12

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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-[(2S)-2-acetamidopentanoyl]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 67198561) has the molecular formula C44H51F3N10O7 and a molecular weight of 888.95 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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-[(2S)-2-acetamidopentanoyl]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 CID67198561
Molecular FormulaC44H51F3N10O7
Molecular Weight888.95 g/mol
Exact Mass888.39
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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
SMILESCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H50N10O5.C2HF3O2/c1-6-9-30(46-25(4)53)40(54)51-18-7-10-35(51)38-45-23-34(49-38)28-16-17-29-31(20-28)43-21-32(47-29)26-12-14-27(15-13-26)33-22-44-39(48-33)36-11-8-19-52(36)41(55)37(24(2)3)50(5)42(56)57;3-2(4,5)1(6)7/h12-17,20-24,30,35-37H,6-11,18-19H2,1-5H3,(H,44,48)(H,45,49)(H,46,53)(H,56,57);(H,6,7)/t30-,35-,36-,37-;/m0./s1
InChIKeyQPMLMOWWLAKZSS-MBDYEVMESA-N
XLogP6.98
TPSA230.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 56.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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-[(2S)-2-acetamidopentanoyl]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-[(2S)-2-acetamidopentanoyl]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 67198561) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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-[(2S)-2-acetamidopentanoyl]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-[(2S)-2-acetamidopentanoyl]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 CCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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 QPMLMOWWLAKZSS-MBDYEVMESA-N. The full InChI is InChI=1S/C42H50N10O5.C2HF3O2/c1-6-9-30(46-25(4)53)40(54)51-18-7-10-35(51)38-45-23-34(49-38)28-16-17-29-31(20-28)43-21-32(47-29)26-12-14-27(15-13-26)33-22-44-39(48-33)36-11-8-19-52(36)41(55)37(24(2)3)50(5)42(56)57;3-2(4,5)1(6)7/h12-17,20-24,30,35-37H,6-11,18-19H2,1-5H3,(H,44,48)(H,45,49)(H,46,53)(H,56,57);(H,6,7)/t30-,35-,36-,37-;/m0./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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-[(2S)-2-acetamidopentanoyl]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 888.95 g/mol, XLogP of 6.98, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamidopentanoyl]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 67198561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).