methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C42H41FN8O6 — CID 123171081

About methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123171081) has the molecular formula C42H41FN8O6 and a molecular weight of 772.84 g/mol. Its IUPAC name is methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 123171081
• Molecular Formula: C42H41FN8O6
• Molecular Weight: 772.84 g/mol
• Exact Mass: 772.31
• IUPAC Name: methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)c6ccc(F)cc6)[nH]c5c4)cc3)cc2[nH]1
• InChI: InChI=1S/C42H41FN8O6/c1-56-41(54)44-23-36(52)50-19-3-5-34(50)38-45-30-17-13-27(21-32(30)47-38)24-7-9-25(10-8-24)28-14-18-31-33(22-28)48-39(46-31)35-6-4-20-51(35)40(53)37(49-42(55)57-2)26-11-15-29(43)16-12-26/h7-18,21-22,34-35,37H,3-6,19-20,23H2,1-2H3,(H,44,54)(H,45,47)(H,46,48)(H,49,55)
• InChIKey: LJCKCLCXXKFHKO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.84
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123171081) is methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)c6ccc(F)cc6)[nH]c5c4)cc3)cc2[nH]1.

What is the InChIKey of methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is LJCKCLCXXKFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN8O6/c1-56-41(54)44-23-36(52)50-19-3-5-34(50)38-45-30-17-13-27(21-32(30)47-38)24-7-9-25(10-8-24)28-14-18-31-33(22-28)48-39(46-31)35-6-4-20-51(35)40(53)37(49-42(55)57-2)26-11-15-29(43)16-12-26/h7-18,21-22,34-35,37H,3-6,19-20,23H2,1-2H3,(H,44,54)(H,45,47)(H,46,48)(H,49,55).

What are the key properties of methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 772.84 g/mol, XLogP of 6.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123171081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).