methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H45F3N8O6 — CID 67467481

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H45F3N8O6/c1-46(64-44(51)61,33-13-7-4-8-14-33)43(60)58-26-10-16-36(58)41-54-37(39(56-41)47(48,49)50)32-23-19-29(20-24-32)28-17-21-30(22-18-28)34-27-52-40(53-34)35-15-9-25-57(35)42(59)38(55-45(62)63-2)31-11-5-3-6-12-31/h3-8,11-14,17-24,27,35-36,38H,9-10,15-16,25-26H2,1-2H3,(H2,51,61)(H,52,53)(H,54,56)(H,55,62)/t35-,36-,38+,46+/m0/s1
InChIKeyAFOWAZZUOBFLEQ-CBIAQFFTSA-N
MW874.92 g/mol
LogP8.59
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67467481) has the molecular formula C47H45F3N8O6 and a molecular weight of 874.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID67467481
Molecular FormulaC47H45F3N8O6
Molecular Weight874.92 g/mol
Exact Mass874.34
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H45F3N8O6/c1-46(64-44(51)61,33-13-7-4-8-14-33)43(60)58-26-10-16-36(58)41-54-37(39(56-41)47(48,49)50)32-23-19-29(20-24-32)28-17-21-30(22-18-28)34-27-52-40(53-34)35-15-9-25-57(35)42(59)38(55-45(62)63-2)31-11-5-3-6-12-31/h3-8,11-14,17-24,27,35-36,38H,9-10,15-16,25-26H2,1-2H3,(H2,51,61)(H,52,53)(H,54,56)(H,55,62)/t35-,36-,38+,46+/m0/s1
InChIKeyAFOWAZZUOBFLEQ-CBIAQFFTSA-N
XLogP8.59
TPSA188.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.92
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67467481) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is AFOWAZZUOBFLEQ-CBIAQFFTSA-N. The full InChI is InChI=1S/C47H45F3N8O6/c1-46(64-44(51)61,33-13-7-4-8-14-33)43(60)58-26-10-16-36(58)41-54-37(39(56-41)47(48,49)50)32-23-19-29(20-24-32)28-17-21-30(22-18-28)34-27-52-40(53-34)35-15-9-25-57(35)42(59)38(55-45(62)63-2)31-11-5-3-6-12-31/h3-8,11-14,17-24,27,35-36,38H,9-10,15-16,25-26H2,1-2H3,(H2,51,61)(H,52,53)(H,54,56)(H,55,62)/t35-,36-,38+,46+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 874.92 g/mol, XLogP of 8.59, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67467481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).