methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C44H50FN7O4 — CID 58490385

About methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58490385) has the molecular formula C44H50FN7O4 and a molecular weight of 759.93 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 58490385
• Molecular Formula: C44H50FN7O4
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.39
• IUPAC Name: methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: CCN(CC)C(C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)c5ccccc5)[nH]4)cc3)cc2F)[nH]1
• InChI: InChI=1S/C44H50FN7O4/c1-5-50(6-2)28(3)43(54)51-22-10-14-38(51)42-47-27-37(49-42)33-21-20-32(24-35(33)45)29-16-18-31(19-17-29)36-26-46-41(48-36)39-15-11-23-52(39)44(55)34(25-40(53)56-4)30-12-8-7-9-13-30/h7-9,12-13,16-21,24,26-28,34,38-39H,5-6,10-11,14-15,22-23,25H2,1-4H3,(H,46,48)(H,47,49)/t28?,34-,38+,39+/m1/s1
• InChIKey: NYNVBBJJHDVCQC-IXBYRSPDSA-N
• XLogP: 7.68
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58490385) is methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]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-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is CCN(CC)C(C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)c5ccccc5)[nH]4)cc3)cc2F)[nH]1.

What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is NYNVBBJJHDVCQC-IXBYRSPDSA-N. The full InChI is InChI=1S/C44H50FN7O4/c1-5-50(6-2)28(3)43(54)51-22-10-14-38(51)42-47-27-37(49-42)33-21-20-32(24-35(33)45)29-16-18-31(19-17-29)36-26-46-41(48-36)39-15-11-23-52(39)44(55)34(25-40(53)56-4)30-12-8-7-9-13-30/h7-9,12-13,16-21,24,26-28,34,38-39H,5-6,10-11,14-15,22-23,25H2,1-4H3,(H,46,48)(H,47,49)/t28?,34-,38+,39+/m1/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 759.93 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58490385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).