[[(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]-methylcarbamoyl] 2,2,2-trifluoroacetate

C50H50F3N11O7 — CID 87306324

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]-methylcarbamoyl] 2,2,2-trifluoroacetate
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)OC(=O)C(F)(F)F)[nH]5)cc4)cnc3c2)[nH]1
InChIInChI=1S/C50H50F3N11O7/c1-27(2)42(62(3)49(69)71-47(67)50(51,52)53)46(66)64-20-8-12-41(64)44-56-25-38(59-44)29-15-13-28(14-16-29)37-24-55-35-21-30(17-18-34(35)58-37)39-26-57-43(60-39)40-11-7-19-63(40)45(65)36(61-48(68)70-4)22-31-23-54-33-10-6-5-9-32(31)33/h5-6,9-10,13-18,21,23-27,36,40-42,54H,7-8,11-12,19-20,22H2,1-4H3,(H,56,59)(H,57,60)(H,61,68)/t36-,40+,41+,42+/m1/s1
InChIKeyLCCKLRFXTHRFMA-GZTKVZNRSA-N
MW974.01 g/mol
LogP8.03
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]-methylcarbamoyl] 2,2,2-trifluoroacetate

[[(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]-methylcarbamoyl] 2,2,2-trifluoroacetate (PubChem CID 87306324) has the molecular formula C50H50F3N11O7 and a molecular weight of 974.01 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]-methylcarbamoyl] 2,2,2-trifluoroacetate.

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]-methylcarbamoyl] 2,2,2-trifluoroacetate
PubChem CID87306324
Molecular FormulaC50H50F3N11O7
Molecular Weight974.01 g/mol
Exact Mass973.38
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]-methylcarbamoyl] 2,2,2-trifluoroacetate
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)OC(=O)C(F)(F)F)[nH]5)cc4)cnc3c2)[nH]1
InChIInChI=1S/C50H50F3N11O7/c1-27(2)42(62(3)49(69)71-47(67)50(51,52)53)46(66)64-20-8-12-41(64)44-56-25-38(59-44)29-15-13-28(14-16-29)37-24-55-35-21-30(17-18-34(35)58-37)39-26-57-43(60-39)40-11-7-19-63(40)45(65)36(61-48(68)70-4)22-31-23-54-33-10-6-5-9-32(31)33/h5-6,9-10,13-18,21,23-27,36,40-42,54H,7-8,11-12,19-20,22H2,1-4H3,(H,56,59)(H,57,60)(H,61,68)/t36-,40+,41+,42+/m1/s1
InChIKeyLCCKLRFXTHRFMA-GZTKVZNRSA-N
XLogP8.03
TPSA224.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.01
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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]-methylcarbamoyl] 2,2,2-trifluoroacetate 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)-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]-methylcarbamoyl] 2,2,2-trifluoroacetate?
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]-methylcarbamoyl] 2,2,2-trifluoroacetate (CID 87306324) 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]-methylcarbamoyl] 2,2,2-trifluoroacetate.
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]-methylcarbamoyl] 2,2,2-trifluoroacetate?
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]-methylcarbamoyl] 2,2,2-trifluoroacetate 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)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)-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]-methylcarbamoyl] 2,2,2-trifluoroacetate?
The InChIKey is LCCKLRFXTHRFMA-GZTKVZNRSA-N. The full InChI is InChI=1S/C50H50F3N11O7/c1-27(2)42(62(3)49(69)71-47(67)50(51,52)53)46(66)64-20-8-12-41(64)44-56-25-38(59-44)29-15-13-28(14-16-29)37-24-55-35-21-30(17-18-34(35)58-37)39-26-57-43(60-39)40-11-7-19-63(40)45(65)36(61-48(68)70-4)22-31-23-54-33-10-6-5-9-32(31)33/h5-6,9-10,13-18,21,23-27,36,40-42,54H,7-8,11-12,19-20,22H2,1-4H3,(H,56,59)(H,57,60)(H,61,68)/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]-methylcarbamoyl] 2,2,2-trifluoroacetate?
[[(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]-methylcarbamoyl] 2,2,2-trifluoroacetate has a molecular weight of 974.01 g/mol, XLogP of 8.03, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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]-methylcarbamoyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87306324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).