methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H58N8O5 — CID 123683246

About methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123683246) has the molecular formula C51H58N8O5 and a molecular weight of 863.08 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123683246
• Molecular Formula: C51H58N8O5
• Molecular Weight: 863.08 g/mol
• Exact Mass: 862.45
• IUPAC Name: methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc(C6CCCN6CC(NC(=O)C(C)(C)O)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C(C)C
• InChI: InChI=1S/C51H58N8O5/c1-30(2)44(57-50(62)64-5)48(60)59-24-10-14-43(59)47-53-39-22-20-36-26-35(19-21-38(36)45(39)56-47)32-15-16-34-27-37(18-17-33(34)25-32)40-28-52-46(54-40)42-13-9-23-58(42)29-41(31-11-7-6-8-12-31)55-49(61)51(3,4)63/h6-8,11-12,15-19,21,25-28,30,41-44,63H,9-10,13-14,20,22-24,29H2,1-5H3,(H,52,54)(H,53,56)(H,55,61)(H,57,62)
• InChIKey: HUHQURBMMCEXCA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 168.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.08
LogP ≤ 5	8.19
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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123683246) is methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc(C6CCCN6CC(NC(=O)C(C)(C)O)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HUHQURBMMCEXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N8O5/c1-30(2)44(57-50(62)64-5)48(60)59-24-10-14-43(59)47-53-39-22-20-36-26-35(19-21-38(36)45(39)56-47)32-15-16-34-27-37(18-17-33(34)25-32)40-28-52-46(54-40)42-13-9-23-58(42)29-41(31-11-7-6-8-12-31)55-49(61)51(3,4)63/h6-8,11-12,15-19,21,25-28,30,41-44,63H,9-10,13-14,20,22-24,29H2,1-5H3,(H,52,54)(H,53,56)(H,55,61)(H,57,62).

What are the key properties of methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 863.08 g/mol, XLogP of 8.19, 12 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-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123683246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).