1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione

C39H44N6O4 — CID 54762197

About 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione

1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione (PubChem CID 54762197) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione
• PubChem CID: 54762197
• Molecular Formula: C39H44N6O4
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.34
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione
• SMILES: CC(=O)CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C6CC6)CN5C(=O)CCC(C)=O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C39H44N6O4/c1-24(46)5-17-36(48)44-19-3-4-34(44)38-40-21-32(42-38)29-13-9-26(10-14-29)27-11-15-30(16-12-27)33-22-41-39(43-33)35-20-31(28-7-8-28)23-45(35)37(49)18-6-25(2)47/h9-16,21-22,28,31,34-35H,3-8,17-20,23H2,1-2H3,(H,40,42)(H,41,43)/t31-,34-,35-/m0/s1
• InChIKey: AGCRIVZTIIQDLH-NNUTVPELSA-N
• XLogP: 6.84
• TPSA: 132.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione?

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione (CID 54762197) is 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione.

What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione?

The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C6CC6)CN5C(=O)CCC(C)=O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione?

The InChIKey is AGCRIVZTIIQDLH-NNUTVPELSA-N. The full InChI is InChI=1S/C39H44N6O4/c1-24(46)5-17-36(48)44-19-3-4-34(44)38-40-21-32(42-38)29-13-9-26(10-14-29)27-11-15-30(16-12-27)33-22-41-39(43-33)35-20-31(28-7-8-28)23-45(35)37(49)18-6-25(2)47/h9-16,21-22,28,31,34-35H,3-8,17-20,23H2,1-2H3,(H,40,42)(H,41,43)/t31-,34-,35-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione?

1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione has a molecular weight of 660.82 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(4-oxopentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 54762197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).