(3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione

C46H44N6O7 — CID 46946534

About (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione

(3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione (PubChem CID 46946534) has the molecular formula C46H44N6O7 and a molecular weight of 792.89 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione
• PubChem CID: 46946534
• Molecular Formula: C46H44N6O7
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.33
• IUPAC Name: (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione
• SMILES: O=C(C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(COCc3cccc(-c4cnc([C@@H]5CCCN5C(=O)C(=O)[C@H](O)c5ccccc5)[nH]4)c3)cc2)[nH]1)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C46H44N6O7/c53-39(32-11-3-1-4-12-32)41(55)45(57)51-22-8-16-37(51)43-47-25-35(49-43)31-20-18-29(19-21-31)27-59-28-30-10-7-15-34(24-30)36-26-48-44(50-36)38-17-9-23-52(38)46(58)42(56)40(54)33-13-5-2-6-14-33/h1-7,10-15,18-21,24-26,37-40,53-54H,8-9,16-17,22-23,27-28H2,(H,47,49)(H,48,50)/t37-,38+,39+,40-/m1/s1
• InChIKey: HJEOGSZBUSSFFU-ROZBJHDGSA-N
• XLogP: 6.12
• TPSA: 181.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione?

The IUPAC name of (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione (CID 46946534) is (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione.

What is the SMILES notation for (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione?

The canonical SMILES for (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione is O=C(C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(COCc3cccc(-c4cnc([C@@H]5CCCN5C(=O)C(=O)[C@H](O)c5ccccc5)[nH]4)c3)cc2)[nH]1)[C@@H](O)c1ccccc1.

What is the InChIKey of (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione?

The InChIKey is HJEOGSZBUSSFFU-ROZBJHDGSA-N. The full InChI is InChI=1S/C46H44N6O7/c53-39(32-11-3-1-4-12-32)41(55)45(57)51-22-8-16-37(51)43-47-25-35(49-43)31-20-18-29(19-21-31)27-59-28-30-10-7-15-34(24-30)36-26-48-44(50-36)38-17-9-23-52(38)46(58)42(56)40(54)33-13-5-2-6-14-33/h1-7,10-15,18-21,24-26,37-40,53-54H,8-9,16-17,22-23,27-28H2,(H,47,49)(H,48,50)/t37-,38+,39+,40-/m1/s1.

What are the key properties of (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione?

(3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione has a molecular weight of 792.89 g/mol, XLogP of 6.12, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione is sourced from PubChem (CID 46946534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).