[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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

C50H52F3N11O8 — CID 87306326

IUPAC[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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](Cc1c[nH]c2ccccc12)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/C48H51N11O6.C2HF3O2/c1-27(2)42(57(3)48(63)64)46(61)59-20-8-12-41(59)44-51-25-38(54-44)29-15-13-28(14-16-29)37-24-50-35-21-30(17-18-34(35)53-37)39-26-52-43(55-39)40-11-7-19-58(40)45(60)36(56-47(62)65-4)22-31-23-49-33-10-6-5-9-32(31)33;3-2(4,5)1(6)7/h5-6,9-10,13-18,21,23-27,36,40-42,49H,7-8,11-12,19-20,22H2,1-4H3,(H,51,54)(H,52,55)(H,56,62)(H,63,64);(H,6,7)/t36-,40+,41+,42+;/m1./s1
InChIKeyHJTDAEJFWODKIR-OYXLQLMSSA-N
MW992.03 g/mol
LogP8.12
Rot. Bonds12

About [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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 87306326) has the molecular formula C50H52F3N11O8 and a molecular weight of 992.03 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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 CID87306326
Molecular FormulaC50H52F3N11O8
Molecular Weight992.03 g/mol
Exact Mass991.40
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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](Cc1c[nH]c2ccccc12)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/C48H51N11O6.C2HF3O2/c1-27(2)42(57(3)48(63)64)46(61)59-20-8-12-41(59)44-51-25-38(54-44)29-15-13-28(14-16-29)37-24-50-35-21-30(17-18-34(35)53-37)39-26-52-43(55-39)40-11-7-19-58(40)45(60)36(56-47(62)65-4)22-31-23-49-33-10-6-5-9-32(31)33;3-2(4,5)1(6)7/h5-6,9-10,13-18,21,23-27,36,40-42,49H,7-8,11-12,19-20,22H2,1-4H3,(H,51,54)(H,52,55)(H,56,62)(H,63,64);(H,6,7)/t36-,40+,41+,42+;/m1./s1
InChIKeyHJTDAEJFWODKIR-OYXLQLMSSA-N
XLogP8.12
TPSA255.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.03
LogP ≤ 58.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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 87306326) is [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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](Cc1c[nH]c2ccccc12)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-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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 HJTDAEJFWODKIR-OYXLQLMSSA-N. The full InChI is InChI=1S/C48H51N11O6.C2HF3O2/c1-27(2)42(57(3)48(63)64)46(61)59-20-8-12-41(59)44-51-25-38(54-44)29-15-13-28(14-16-29)37-24-50-35-21-30(17-18-34(35)53-37)39-26-52-43(55-39)40-11-7-19-58(40)45(60)36(56-47(62)65-4)22-31-23-49-33-10-6-5-9-32(31)33;3-2(4,5)1(6)7/h5-6,9-10,13-18,21,23-27,36,40-42,49H,7-8,11-12,19-20,22H2,1-4H3,(H,51,54)(H,52,55)(H,56,62)(H,63,64);(H,6,7)/t36-,40+,41+,42+;/m1./s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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 992.03 g/mol, XLogP of 8.12, 12 rotatable bonds, 6 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)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]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 87306326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).