6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C38H39N7 — CID 123863202

About 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123863202) has the molecular formula C38H39N7 and a molecular weight of 593.78 g/mol. Its IUPAC name is 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• PubChem CID: 123863202
• Molecular Formula: C38H39N7
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.33
• IUPAC Name: 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• SMILES: c1ccc(-c2ccc(N3[C@@H](c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)CC[C@H]3c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2)cc1
• InChI: InChI=1S/C38H39N7/c1-2-6-24(7-3-1)25-10-14-28(15-11-25)45-35(26-12-16-29-33(22-26)43-37(41-29)31-8-4-20-39-31)18-19-36(45)27-13-17-30-34(23-27)44-38(42-30)32-9-5-21-40-32/h1-3,6-7,10-17,22-23,31-32,35-36,39-40H,4-5,8-9,18-21H2,(H,41,43)(H,42,44)/t31-,32-,35-,36+/m0/s1
• InChIKey: PPHUUCGFLQZADN-IMJQVECRSA-N
• XLogP: 8.04
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The IUPAC name of 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 123863202) is 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

What is the SMILES notation for 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The canonical SMILES for 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is c1ccc(-c2ccc(N3[C@@H](c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)CC[C@H]3c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)cc2)cc1.

What is the InChIKey of 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The InChIKey is PPHUUCGFLQZADN-IMJQVECRSA-N. The full InChI is InChI=1S/C38H39N7/c1-2-6-24(7-3-1)25-10-14-28(15-11-25)45-35(26-12-16-29-33(22-26)43-37(41-29)31-8-4-20-39-31)18-19-36(45)27-13-17-30-34(23-27)44-38(42-30)32-9-5-21-40-32/h1-3,6-7,10-17,22-23,31-32,35-36,39-40H,4-5,8-9,18-21H2,(H,41,43)(H,42,44)/t31-,32-,35-,36+/m0/s1.

What are the key properties of 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 593.78 g/mol, XLogP of 8.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,5R)-1-(4-phenylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123863202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).