methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C49H53F3N8O6S — CID 173199950

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 173199950) has the molecular formula C49H53F3N8O6S and a molecular weight of 939.07 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 173199950
• Molecular Formula: C49H53F3N8O6S
• Molecular Weight: 939.07 g/mol
• Exact Mass: 938.38
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)cc4)n3-c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C49H53F3N8O6S/c1-29(2)26-43(61)58-24-6-8-41(58)45-53-27-37(55-45)31-10-14-33(15-11-31)39-22-23-40(60(39)35-18-20-36(21-19-35)67(64,65)49(50,51)52)34-16-12-32(13-17-34)38-28-54-46(56-38)42-9-7-25-59(42)47(62)44(30(3)4)57-48(63)66-5/h10-23,27-30,41-42,44H,6-9,24-26H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)/t41-,42-,44-/m0/s1
• InChIKey: RMYCWUCPHWSBRO-HZTJMKOHSA-N
• XLogP: 9.64
• TPSA: 175.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.07
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 173199950) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)cc4)n3-c3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is RMYCWUCPHWSBRO-HZTJMKOHSA-N. The full InChI is InChI=1S/C49H53F3N8O6S/c1-29(2)26-43(61)58-24-6-8-41(58)45-53-27-37(55-45)31-10-14-33(15-11-31)39-22-23-40(60(39)35-18-20-36(21-19-35)67(64,65)49(50,51)52)34-16-12-32(13-17-34)38-28-54-46(56-38)42-9-7-25-59(42)47(62)44(30(3)4)57-48(63)66-5/h10-23,27-30,41-42,44H,6-9,24-26H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)/t41-,42-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 939.07 g/mol, XLogP of 9.64, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 173199950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).