methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C47H45F2N7O6 — CID 58490720

About methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58490720) has the molecular formula C47H45F2N7O6 and a molecular weight of 841.92 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 58490720
• Molecular Formula: C47H45F2N7O6
• Molecular Weight: 841.92 g/mol
• Exact Mass: 841.34
• IUPAC Name: methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3F)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H45F2N7O6/c1-61-41(57)25-33(28-11-5-3-6-12-28)45(58)55-21-9-15-39(55)43-50-26-37(52-43)30-19-17-29(18-20-30)32-23-36(49)34(24-35(32)48)38-27-51-44(53-38)40-16-10-22-56(40)46(59)42(54-47(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-24,26-27,33,39-40,42H,9-10,15-16,21-22,25H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)/t33-,39+,40+,42-/m1/s1
• InChIKey: UIWLIQVVQHNJSA-RPGOHAOGSA-N
• XLogP: 8.18
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.92
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58490720) is methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3F)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is UIWLIQVVQHNJSA-RPGOHAOGSA-N. The full InChI is InChI=1S/C47H45F2N7O6/c1-61-41(57)25-33(28-11-5-3-6-12-28)45(58)55-21-9-15-39(55)43-50-26-37(52-43)30-19-17-29(18-20-30)32-23-36(49)34(24-35(32)48)38-27-51-44(53-38)40-16-10-22-56(40)46(59)42(54-47(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-24,26-27,33,39-40,42H,9-10,15-16,21-22,25H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)/t33-,39+,40+,42-/m1/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 841.92 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58490720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).