1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C42H44N4O5 — CID 89060476

About 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 89060476) has the molecular formula C42H44N4O5 and a molecular weight of 684.84 g/mol. Its IUPAC name is 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 89060476
• Molecular Formula: C42H44N4O5
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.33
• IUPAC Name: 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)[C@H]2CC[C@@H](OC)C2)cc1
• InChI: InChI=1S/C42H44N4O5/c1-6-11-38-44-39-26(2)22-31(40-43-35-14-9-10-15-36(35)45(40)4)24-37(39)46(38)25-28-16-18-29(19-17-28)33-12-7-8-13-34(33)42(48)51-27(3)50-41(47)30-20-21-32(23-30)49-5/h7-10,12-19,22,24,27,30,32H,6,11,20-21,23,25H2,1-5H3/t27?,30-,32+/m0/s1
• InChIKey: XYGLAHGVWHDMJK-URVZFGNBSA-N
• XLogP: 8.43
• TPSA: 97.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 89060476) is 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)[C@H]2CC[C@@H](OC)C2)cc1.

What is the InChIKey of 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is XYGLAHGVWHDMJK-URVZFGNBSA-N. The full InChI is InChI=1S/C42H44N4O5/c1-6-11-38-44-39-26(2)22-31(40-43-35-14-9-10-15-36(35)45(40)4)24-37(39)46(38)25-28-16-18-29(19-17-28)33-12-7-8-13-34(33)42(48)51-27(3)50-41(47)30-20-21-32(23-30)49-5/h7-10,12-19,22,24,27,30,32H,6,11,20-21,23,25H2,1-5H3/t27?,30-,32+/m0/s1.

What are the key properties of 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 684.84 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 89060476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).