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

C49H53F3N10O9 — CID 87307442

IUPAC[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]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C47H52N10O7.C2HF3O2/c1-28(2)41(55(3)47(61)62)45(59)57-21-9-13-40(57)43-49-24-36(52-43)31-16-14-30(15-17-31)35-23-48-34-22-32(18-19-33(34)51-35)37-25-50-42(53-37)39-12-8-20-56(39)44(58)38(54-46(60)63-4)27-64-26-29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,14-19,22-25,28,38-41H,8-9,12-13,20-21,26-27H2,1-4H3,(H,49,52)(H,50,53)(H,54,60)(H,61,62);(H,6,7)/t38-,39+,40+,41?;/m1./s1
InChIKeyOBAXJVULBWBBPB-JMMFKKBISA-N
MW983.02 g/mol
LogP7.61
Rot. Bonds14

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

[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]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87307442) has the molecular formula C49H53F3N10O9 and a molecular weight of 983.02 g/mol. Its IUPAC name is [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[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]-methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID87307442
Molecular FormulaC49H53F3N10O9
Molecular Weight983.02 g/mol
Exact Mass982.39
IUPAC Name[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]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(C(C)C)N(C)C(=O)O)[nH]5)cc4)cnc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C47H52N10O7.C2HF3O2/c1-28(2)41(55(3)47(61)62)45(59)57-21-9-13-40(57)43-49-24-36(52-43)31-16-14-30(15-17-31)35-23-48-34-22-32(18-19-33(34)51-35)37-25-50-42(53-37)39-12-8-20-56(39)44(58)38(54-46(60)63-4)27-64-26-29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,14-19,22-25,28,38-41H,8-9,12-13,20-21,26-27H2,1-4H3,(H,49,52)(H,50,53)(H,54,60)(H,61,62);(H,6,7)/t38-,39+,40+,41?;/m1./s1
InChIKeyOBAXJVULBWBBPB-JMMFKKBISA-N
XLogP7.61
TPSA249.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.02
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 87307442) is [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid is COC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(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 [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OBAXJVULBWBBPB-JMMFKKBISA-N. The full InChI is InChI=1S/C47H52N10O7.C2HF3O2/c1-28(2)41(55(3)47(61)62)45(59)57-21-9-13-40(57)43-49-24-36(52-43)31-16-14-30(15-17-31)35-23-48-34-22-32(18-19-33(34)51-35)37-25-50-42(53-37)39-12-8-20-56(39)44(58)38(54-46(60)63-4)27-64-26-29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,14-19,22-25,28,38-41H,8-9,12-13,20-21,26-27H2,1-4H3,(H,49,52)(H,50,53)(H,54,60)(H,61,62);(H,6,7)/t38-,39+,40+,41?;/m1./s1.
What are the key properties of [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
[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]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 983.02 g/mol, XLogP of 7.61, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87307442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).