methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H54N8O6 — CID 77335654

About methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77335654) has the molecular formula C51H54N8O6 and a molecular weight of 875.04 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77335654
• Molecular Formula: C51H54N8O6
• Molecular Weight: 875.04 g/mol
• Exact Mass: 874.42
• IUPAC Name: methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc(C7CCCN7C(=O)C(NC(=O)C(C)(C)O)c7ccccc7)[nH]6)ccc5c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C51H54N8O6/c1-29(2)42(57-50(63)65-5)47(60)59-24-10-14-41(59)46-53-38-22-20-35-26-34(19-21-37(35)44(38)55-46)31-15-16-33-27-36(18-17-32(33)25-31)39-28-52-45(54-39)40-13-9-23-58(40)48(61)43(30-11-7-6-8-12-30)56-49(62)51(3,4)64/h6-8,11-12,15-22,25-29,40-43,64H,9-10,13-14,23-24H2,1-5H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)
• InChIKey: KNVZZFDJQOKSDT-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77335654) is methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc(C7CCCN7C(=O)C(NC(=O)C(C)(C)O)c7ccccc7)[nH]6)ccc5c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KNVZZFDJQOKSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N8O6/c1-29(2)42(57-50(63)65-5)47(60)59-24-10-14-41(59)46-53-38-22-20-35-26-34(19-21-37(35)44(38)55-46)31-15-16-33-27-36(18-17-32(33)25-31)39-28-52-45(54-39)40-13-9-23-58(40)48(61)43(30-11-7-6-8-12-30)56-49(62)51(3,4)64/h6-8,11-12,15-22,25-29,40-43,64H,9-10,13-14,23-24H2,1-5H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63).

What are the key properties of methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 875.04 g/mol, XLogP of 8.26, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77335654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).