[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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

C43H49F3N10O8 — CID 67200278

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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
SMILESCOC(=O)NC(C)(C)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/C41H48N10O6.C2HF3O2/c1-23(2)34(49(5)40(55)56)37(52)50-17-7-9-32(50)35-43-21-30(46-35)25-13-11-24(12-14-25)29-20-42-28-19-26(15-16-27(28)45-29)31-22-44-36(47-31)33-10-8-18-51(33)38(53)41(3,4)48-39(54)57-6;3-2(4,5)1(6)7/h11-16,19-23,32-34H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,47)(H,48,54)(H,55,56);(H,6,7)/t32-,33-,34-;/m0./s1
InChIKeyXYAHJUVSTGYAPY-QWBWAIGJSA-N
MW890.92 g/mol
LogP6.81
Rot. Bonds10

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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-(methoxycarbonylamino)-2-methylpropanoyl]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 67200278) has the molecular formula C43H49F3N10O8 and a molecular weight of 890.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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-(methoxycarbonylamino)-2-methylpropanoyl]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 CID67200278
Molecular FormulaC43H49F3N10O8
Molecular Weight890.92 g/mol
Exact Mass890.37
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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
SMILESCOC(=O)NC(C)(C)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/C41H48N10O6.C2HF3O2/c1-23(2)34(49(5)40(55)56)37(52)50-17-7-9-32(50)35-43-21-30(46-35)25-13-11-24(12-14-25)29-20-42-28-19-26(15-16-27(28)45-29)31-22-44-36(47-31)33-10-8-18-51(33)38(53)41(3,4)48-39(54)57-6;3-2(4,5)1(6)7/h11-16,19-23,32-34H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,47)(H,48,54)(H,55,56);(H,6,7)/t32-,33-,34-;/m0./s1
InChIKeyXYAHJUVSTGYAPY-QWBWAIGJSA-N
XLogP6.81
TPSA239.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.92
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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-(methoxycarbonylamino)-2-methylpropanoyl]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-(methoxycarbonylamino)-2-methylpropanoyl]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 67200278) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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-(methoxycarbonylamino)-2-methylpropanoyl]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-(methoxycarbonylamino)-2-methylpropanoyl]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 COC(=O)NC(C)(C)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-[2-(methoxycarbonylamino)-2-methylpropanoyl]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 XYAHJUVSTGYAPY-QWBWAIGJSA-N. The full InChI is InChI=1S/C41H48N10O6.C2HF3O2/c1-23(2)34(49(5)40(55)56)37(52)50-17-7-9-32(50)35-43-21-30(46-35)25-13-11-24(12-14-25)29-20-42-28-19-26(15-16-27(28)45-29)31-22-44-36(47-31)33-10-8-18-51(33)38(53)41(3,4)48-39(54)57-6;3-2(4,5)1(6)7/h11-16,19-23,32-34H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,47)(H,48,54)(H,55,56);(H,6,7)/t32-,33-,34-;/m0./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]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-(methoxycarbonylamino)-2-methylpropanoyl]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 890.92 g/mol, XLogP of 6.81, 10 rotatable bonds, 5 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-(methoxycarbonylamino)-2-methylpropanoyl]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 67200278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).