2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C50H54N8O4 — CID 86578606

About 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 86578606) has the molecular formula C50H54N8O4 and a molecular weight of 831.03 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 86578606
• Molecular Formula: C50H54N8O4
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.43
• IUPAC Name: 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: O=C(C(c1ccccc1)N1CCOCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C50H54N8O4/c59-49(45(39-9-3-1-4-10-39)55-25-29-61-30-26-55)57-23-7-13-43(57)47-51-33-41(53-47)37-19-15-35(16-20-37)36-17-21-38(22-18-36)42-34-52-48(54-42)44-14-8-24-58(44)50(60)46(40-11-5-2-6-12-40)56-27-31-62-32-28-56/h1-6,9-12,15-22,33-34,43-46H,7-8,13-14,23-32H2,(H,51,53)(H,52,54)/t43-,44-,45?,46?/m0/s1
• InChIKey: QFTOZIFOZMBEEH-CCJNPDPQSA-N
• XLogP: 7.61
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 86578606) is 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C(C(c1ccccc1)N1CCOCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is QFTOZIFOZMBEEH-CCJNPDPQSA-N. The full InChI is InChI=1S/C50H54N8O4/c59-49(45(39-9-3-1-4-10-39)55-25-29-61-30-26-55)57-23-7-13-43(57)47-51-33-41(53-47)37-19-15-35(16-20-37)36-17-21-38(22-18-36)42-34-52-48(54-42)44-14-8-24-58(44)50(60)46(40-11-5-2-6-12-40)56-27-31-62-32-28-56/h1-6,9-12,15-22,33-34,43-46H,7-8,13-14,23-32H2,(H,51,53)(H,52,54)/t43-,44-,45?,46?/m0/s1.

What are the key properties of 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 831.03 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-morpholin-4-yl-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 86578606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).