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

C47H49F3N10O8 — CID 87307844

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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](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)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H48N10O6.C2HF3O2/c1-26(2)39(53(3)45(59)60)43(57)55-21-9-13-37(55)41-47-24-34(50-41)28-16-14-27(15-17-28)33-23-46-32-22-30(18-19-31(32)49-33)35-25-48-40(51-35)36-12-8-20-54(36)42(56)38(52-44(58)61-4)29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,47,50)(H,48,51)(H,52,58)(H,59,60);(H,6,7)/t36-,37-,38+,39-;/m0./s1
InChIKeyLSYKEQQSUCBOGT-PVNPAKMTSA-N
MW938.96 g/mol
LogP7.77
Rot. Bonds11

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 87307844) has the molecular formula C47H49F3N10O8 and a molecular weight of 938.96 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 CID87307844
Molecular FormulaC47H49F3N10O8
Molecular Weight938.96 g/mol
Exact Mass938.37
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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](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)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H48N10O6.C2HF3O2/c1-26(2)39(53(3)45(59)60)43(57)55-21-9-13-37(55)41-47-24-34(50-41)28-16-14-27(15-17-28)33-23-46-32-22-30(18-19-31(32)49-33)35-25-48-40(51-35)36-12-8-20-54(36)42(56)38(52-44(58)61-4)29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,47,50)(H,48,51)(H,52,58)(H,59,60);(H,6,7)/t36-,37-,38+,39-;/m0./s1
InChIKeyLSYKEQQSUCBOGT-PVNPAKMTSA-N
XLogP7.77
TPSA239.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.96
LogP ≤ 57.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 87307844) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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](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)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 LSYKEQQSUCBOGT-PVNPAKMTSA-N. The full InChI is InChI=1S/C45H48N10O6.C2HF3O2/c1-26(2)39(53(3)45(59)60)43(57)55-21-9-13-37(55)41-47-24-34(50-41)28-16-14-27(15-17-28)33-23-46-32-22-30(18-19-31(32)49-33)35-25-48-40(51-35)36-12-8-20-54(36)42(56)38(52-44(58)61-4)29-10-6-5-7-11-29;3-2(4,5)1(6)7/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,47,50)(H,48,51)(H,52,58)(H,59,60);(H,6,7)/t36-,37-,38+,39-;/m0./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 938.96 g/mol, XLogP of 7.77, 11 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-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 87307844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).