methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C49H56N8O4 — CID 123702908

About methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123702908) has the molecular formula C49H56N8O4 and a molecular weight of 821.04 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123702908
• Molecular Formula: C49H56N8O4
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.44
• IUPAC Name: methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1c1nc2ccc(-c3ccc4cc(-c5cnc(C6CC(C)CN6C(=O)C(c6ccccc6)N6CCCC6)[nH]5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C49H56N8O4/c1-29(2)43(54-49(60)61-5)47(58)56-27-31(4)22-42(56)46-51-38-18-17-36(25-39(38)52-46)34-13-14-35-24-37(16-15-33(35)23-34)40-26-50-45(53-40)41-21-30(3)28-57(41)48(59)44(55-19-9-10-20-55)32-11-7-6-8-12-32/h6-8,11-18,23-26,29-31,41-44H,9-10,19-22,27-28H2,1-5H3,(H,50,53)(H,51,52)(H,54,60)
• InChIKey: VRSMYOYMPKIXNZ-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123702908) is methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1c1nc2ccc(-c3ccc4cc(-c5cnc(C6CC(C)CN6C(=O)C(c6ccccc6)N6CCCC6)[nH]5)ccc4c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is VRSMYOYMPKIXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N8O4/c1-29(2)43(54-49(60)61-5)47(58)56-27-31(4)22-42(56)46-51-38-18-17-36(25-39(38)52-46)34-13-14-35-24-37(16-15-33(35)23-34)40-26-50-45(53-40)41-21-30(3)28-57(41)48(59)44(55-19-9-10-20-55)32-11-7-6-8-12-32/h6-8,11-18,23-26,29-31,41-44H,9-10,19-22,27-28H2,1-5H3,(H,50,53)(H,51,52)(H,54,60).

What are the key properties of methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 821.04 g/mol, XLogP of 8.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[4-methyl-2-[6-[6-[2-[4-methyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123702908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).