methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid

C46H44F3N7O5 — CID 67146133

IUPACmethyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESCO[C@](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H44F3N7O5/c1-54(44(59)60)39(33-11-5-3-6-12-33)42(57)55-25-9-15-37(55)40-50-27-35(52-40)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-51-41(53-36)38-16-10-26-56(38)43(58)45(61-2,46(47,48)49)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-39H,9-10,15-16,25-26H2,1-2H3,(H,50,52)(H,51,53)(H,59,60)/t37-,38?,39+,45-/m0/s1
InChIKeyHQWAAGNYMHPVCK-MAGFTVQISA-N
MW831.90 g/mol
LogP8.92
Rot. Bonds11

About methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid

methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid (PubChem CID 67146133) has the molecular formula C46H44F3N7O5 and a molecular weight of 831.90 g/mol. Its IUPAC name is methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
PubChem CID67146133
Molecular FormulaC46H44F3N7O5
Molecular Weight831.90 g/mol
Exact Mass831.34
IUPAC Namemethyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESCO[C@](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H44F3N7O5/c1-54(44(59)60)39(33-11-5-3-6-12-33)42(57)55-25-9-15-37(55)40-50-27-35(52-40)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-51-41(53-36)38-16-10-26-56(38)43(58)45(61-2,46(47,48)49)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-39H,9-10,15-16,25-26H2,1-2H3,(H,50,52)(H,51,53)(H,59,60)/t37-,38?,39+,45-/m0/s1
InChIKeyHQWAAGNYMHPVCK-MAGFTVQISA-N
XLogP8.92
TPSA147.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.90
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The IUPAC name of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid (CID 67146133) is methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid.
What is the SMILES notation for methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The canonical SMILES for methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid is CO[C@](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The InChIKey is HQWAAGNYMHPVCK-MAGFTVQISA-N. The full InChI is InChI=1S/C46H44F3N7O5/c1-54(44(59)60)39(33-11-5-3-6-12-33)42(57)55-25-9-15-37(55)40-50-27-35(52-40)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-51-41(53-36)38-16-10-26-56(38)43(58)45(61-2,46(47,48)49)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-39H,9-10,15-16,25-26H2,1-2H3,(H,50,52)(H,51,53)(H,59,60)/t37-,38?,39+,45-/m0/s1.
What are the key properties of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid has a molecular weight of 831.90 g/mol, XLogP of 8.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 67146133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).