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

C35H39N7 — CID 118536301

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

6-[(2S)-1-(4-cyclopropylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 118536301) has the molecular formula C35H39N7 and a molecular weight of 557.75 g/mol. Its IUPAC name is 6-[(2S)-1-(4-cyclopropylphenyl)-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)-1-(4-cyclopropylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• PubChem CID: 118536301
• Molecular Formula: C35H39N7
• Molecular Weight: 557.75 g/mol
• Exact Mass: 557.33
• IUPAC Name: 6-[(2S)-1-(4-cyclopropylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• SMILES: c1cc(N2C(c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)ccc1C1CC1
• InChI: InChI=1S/C35H39N7/c1-3-28(36-17-1)34-38-26-13-9-23(19-30(26)40-34)32-15-16-33(42(32)25-11-7-22(8-12-25)21-5-6-21)24-10-14-27-31(20-24)41-35(39-27)29-4-2-18-37-29/h7-14,19-21,28-29,32-33,36-37H,1-6,15-18H2,(H,38,40)(H,39,41)/t28-,29-,32-,33?/m0/s1
• InChIKey: ZSUZGKIUSKTGIH-MMHYEAISSA-N
• XLogP: 7.25
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.75
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-(4-cyclopropylphenyl)-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)-1-(4-cyclopropylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 118536301) is 6-[(2S)-1-(4-cyclopropylphenyl)-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)-1-(4-cyclopropylphenyl)-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)-1-(4-cyclopropylphenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is c1cc(N2C(c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)ccc1C1CC1.

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

The InChIKey is ZSUZGKIUSKTGIH-MMHYEAISSA-N. The full InChI is InChI=1S/C35H39N7/c1-3-28(36-17-1)34-38-26-13-9-23(19-30(26)40-34)32-15-16-33(42(32)25-11-7-22(8-12-25)21-5-6-21)24-10-14-27-31(20-24)41-35(39-27)29-4-2-18-37-29/h7-14,19-21,28-29,32-33,36-37H,1-6,15-18H2,(H,38,40)(H,39,41)/t28-,29-,32-,33?/m0/s1.

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

6-[(2S)-1-(4-cyclopropylphenyl)-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 557.75 g/mol, XLogP of 7.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-1-(4-cyclopropylphenyl)-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 118536301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).