methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H50F2N8O5 — CID 123357731

About methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123357731) has the molecular formula C42H50F2N8O5 and a molecular weight of 784.91 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123357731
• Molecular Formula: C42H50F2N8O5
• Molecular Weight: 784.91 g/mol
• Exact Mass: 784.39
• IUPAC Name: methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C(=O)N1CCCC1c1nc2ccc(-c3cc(F)c(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H50F2N8O5/c1-22(2)36(45-21-56-5)40(53)51-15-7-9-34(51)38-46-30-13-11-24(17-32(30)48-38)26-19-29(44)27(20-28(26)43)25-12-14-31-33(18-25)49-39(47-31)35-10-8-16-52(35)41(54)37(23(3)4)50-42(55)57-6/h11-14,17-20,22-23,34-37,45H,7-10,15-16,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,55)
• InChIKey: GUJCKVUIAROLBX-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 157.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.91
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123357731) is methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C(=O)N1CCCC1c1nc2ccc(-c3cc(F)c(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)cc3F)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GUJCKVUIAROLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N8O5/c1-22(2)36(45-21-56-5)40(53)51-15-7-9-34(51)38-46-30-13-11-24(17-32(30)48-38)26-19-29(44)27(20-28(26)43)25-12-14-31-33(18-25)49-39(47-31)35-10-8-16-52(35)41(54)37(23(3)4)50-42(55)57-6/h11-14,17-20,22-23,34-37,45H,7-10,15-16,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,55).

What are the key properties of methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.91 g/mol, XLogP of 6.98, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123357731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).