[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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

C49H51F3N10O8 — CID 87307444

IUPAC[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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
SMILESCOC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)OC(=O)C(F)(F)F)[nH]5)cc4)cnc3c2)[nH]1
InChIInChI=1S/C49H51F3N10O8/c1-28(2)41(60(3)48(67)70-46(65)49(50,51)52)45(64)62-21-9-13-40(62)43-54-24-36(57-43)31-16-14-30(15-17-31)35-23-53-34-22-32(18-19-33(34)56-35)37-25-55-42(58-37)39-12-8-20-61(39)44(63)38(59-47(66)68-4)27-69-26-29-10-6-5-7-11-29/h5-7,10-11,14-19,22-25,28,38-41H,8-9,12-13,20-21,26-27H2,1-4H3,(H,54,57)(H,55,58)(H,59,66)/t38-,39+,40+,41+/m1/s1
InChIKeyLIGWITFXWJVPHE-NSSKNNNCSA-N
MW965.00 g/mol
LogP7.53
Rot. Bonds14

About [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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 87307444) has the molecular formula C49H51F3N10O8 and a molecular weight of 965.00 g/mol. Its IUPAC name is [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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 CID87307444
Molecular FormulaC49H51F3N10O8
Molecular Weight965.00 g/mol
Exact Mass964.38
IUPAC Name[[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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
SMILESCOC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)OC(=O)C(F)(F)F)[nH]5)cc4)cnc3c2)[nH]1
InChIInChI=1S/C49H51F3N10O8/c1-28(2)41(60(3)48(67)70-46(65)49(50,51)52)45(64)62-21-9-13-40(62)43-54-24-36(57-43)31-16-14-30(15-17-31)35-23-53-34-22-32(18-19-33(34)56-35)37-25-55-42(58-37)39-12-8-20-61(39)44(63)38(59-47(66)68-4)27-69-26-29-10-6-5-7-11-29/h5-7,10-11,14-19,22-25,28,38-41H,8-9,12-13,20-21,26-27H2,1-4H3,(H,54,57)(H,55,58)(H,59,66)/t38-,39+,40+,41+/m1/s1
InChIKeyLIGWITFXWJVPHE-NSSKNNNCSA-N
XLogP7.53
TPSA217.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.00
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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 87307444) is [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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 COC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)OC(=O)C(F)(F)F)[nH]5)cc4)cnc3c2)[nH]1.
What is the InChIKey of [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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 LIGWITFXWJVPHE-NSSKNNNCSA-N. The full InChI is InChI=1S/C49H51F3N10O8/c1-28(2)41(60(3)48(67)70-46(65)49(50,51)52)45(64)62-21-9-13-40(62)43-54-24-36(57-43)31-16-14-30(15-17-31)35-23-53-34-22-32(18-19-33(34)56-35)37-25-55-42(58-37)39-12-8-20-61(39)44(63)38(59-47(66)68-4)27-69-26-29-10-6-5-7-11-29/h5-7,10-11,14-19,22-25,28,38-41H,8-9,12-13,20-21,26-27H2,1-4H3,(H,54,57)(H,55,58)(H,59,66)/t38-,39+,40+,41+/m1/s1.
What are the key properties of [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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 965.00 g/mol, XLogP of 7.53, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-phenylmethoxypropanoyl]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 87307444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).