[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

C49H53F3N10O8 — CID 87307902

IUPAC[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](CCc6ccccc6)N(C)C(=O)O)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C47H52N10O6.C2HF3O2/c1-28(2)41(54-46(60)63-4)45(59)57-23-9-13-39(57)43-49-26-36(52-43)31-17-15-30(16-18-31)35-25-48-34-24-32(19-20-33(34)51-35)37-27-50-42(53-37)38-12-8-22-56(38)44(58)40(55(3)47(61)62)21-14-29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,15-20,24-28,38-41H,8-9,12-14,21-23H2,1-4H3,(H,49,52)(H,50,53)(H,54,60)(H,61,62);(H,6,7)/t38-,39-,40-,41-;/m0./s1
InChIKeyUTCBRIDXVLZLPI-HKDYZXNSSA-N
MW967.02 g/mol
LogP8.03
Rot. Bonds13

About [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87307902) has the molecular formula C49H53F3N10O8 and a molecular weight of 967.02 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID87307902
Molecular FormulaC49H53F3N10O8
Molecular Weight967.02 g/mol
Exact Mass966.40
IUPAC Name[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](CCc6ccccc6)N(C)C(=O)O)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C47H52N10O6.C2HF3O2/c1-28(2)41(54-46(60)63-4)45(59)57-23-9-13-39(57)43-49-26-36(52-43)31-17-15-30(16-18-31)35-25-48-34-24-32(19-20-33(34)51-35)37-27-50-42(53-37)38-12-8-22-56(38)44(58)40(55(3)47(61)62)21-14-29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,15-20,24-28,38-41H,8-9,12-14,21-23H2,1-4H3,(H,49,52)(H,50,53)(H,54,60)(H,61,62);(H,6,7)/t38-,39-,40-,41-;/m0./s1
InChIKeyUTCBRIDXVLZLPI-HKDYZXNSSA-N
XLogP8.03
TPSA239.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.02
LogP ≤ 58.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-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-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 87307902) is [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](CCc6ccccc6)N(C)C(=O)O)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UTCBRIDXVLZLPI-HKDYZXNSSA-N. The full InChI is InChI=1S/C47H52N10O6.C2HF3O2/c1-28(2)41(54-46(60)63-4)45(59)57-23-9-13-39(57)43-49-26-36(52-43)31-17-15-30(16-18-31)35-25-48-34-24-32(19-20-33(34)51-35)37-27-50-42(53-37)38-12-8-22-56(38)44(58)40(55(3)47(61)62)21-14-29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,15-20,24-28,38-41H,8-9,12-14,21-23H2,1-4H3,(H,49,52)(H,50,53)(H,54,60)(H,61,62);(H,6,7)/t38-,39-,40-,41-;/m0./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 967.02 g/mol, XLogP of 8.03, 13 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-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).