methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H57FN8O4 — CID 123897578

About methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123897578) has the molecular formula C51H57FN8O4 and a molecular weight of 865.07 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123897578
• Molecular Formula: C51H57FN8O4
• Molecular Weight: 865.07 g/mol
• Exact Mass: 864.45
• IUPAC Name: methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CC7CCCCC7N6C(=O)C(c6cccc(F)c6)N6CCCC6)[nH]c5c4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C51H57FN8O4/c1-30(2)45(57-51(63)64-3)49(61)59-23-9-14-43(59)47-53-29-41(56-47)35-18-17-31-24-32(15-16-33(31)25-35)34-19-20-39-40(27-34)55-48(54-39)44-28-36-10-4-5-13-42(36)60(44)50(62)46(58-21-6-7-22-58)37-11-8-12-38(52)26-37/h8,11-12,15-20,24-27,29-30,36,42-46H,4-7,9-10,13-14,21-23,28H2,1-3H3,(H,53,56)(H,54,55)(H,57,63)
• InChIKey: YAYYOAMRXDUOHR-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.07
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123897578) is methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CC7CCCCC7N6C(=O)C(c6cccc(F)c6)N6CCCC6)[nH]c5c4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YAYYOAMRXDUOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57FN8O4/c1-30(2)45(57-51(63)64-3)49(61)59-23-9-14-43(59)47-53-29-41(56-47)35-18-17-31-24-32(15-16-33(31)25-35)34-19-20-39-40(27-34)55-48(54-39)44-28-36-10-4-5-13-42(36)60(44)50(62)46(58-21-6-7-22-58)37-11-8-12-38(52)26-37/h8,11-12,15-20,24-27,29-30,36,42-46H,4-7,9-10,13-14,21-23,28H2,1-3H3,(H,53,56)(H,54,55)(H,57,63).

What are the key properties of methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 865.07 g/mol, XLogP of 9.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[2-[1-[2-(3-fluorophenyl)-2-pyrrolidin-1-ylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123897578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).