methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane

C45H55FN8O6 — CID 145150463

About methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane

methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 145150463) has the molecular formula C45H55FN8O6 and a molecular weight of 822.98 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

• Compound Name: methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• PubChem CID: 145150463
• Molecular Formula: C45H55FN8O6
• Molecular Weight: 822.98 g/mol
• Exact Mass: 822.42
• IUPAC Name: methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• SMILES: CCC.COC(=O)NCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)nc54)c3)c3c2C(F)CC3)[nH]1
• InChI: InChI=1S/C42H47FN8O6.C3H8/c1-22(2)36(49-42(55)57-4)40(53)51-18-6-8-33(51)39-46-30-16-10-24-19-23(9-11-26(24)37(30)48-39)25-12-13-28(35-27(25)14-15-29(35)43)31-20-44-38(47-31)32-7-5-17-50(32)34(52)21-45-41(54)56-3;1-3-2/h9-13,16,19-20,22,29,32-33,36H,5-8,14-15,17-18,21H2,1-4H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55);3H2,1-2H3
• InChIKey: BNQLACIRCHZDFA-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.98
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane (CID 145150463) is methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane is CCC.COC(=O)NCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)nc54)c3)c3c2C(F)CC3)[nH]1.

What is the InChIKey of methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is BNQLACIRCHZDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN8O6.C3H8/c1-22(2)36(49-42(55)57-4)40(53)51-18-6-8-33(51)39-46-30-16-10-24-19-23(9-11-26(24)37(30)48-39)25-12-13-28(35-27(25)14-15-29(35)43)31-20-44-38(47-31)32-7-5-17-50(32)34(52)21-45-41(54)56-3;1-3-2/h9-13,16,19-20,22,29,32-33,36H,5-8,14-15,17-18,21H2,1-4H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55);3H2,1-2H3.

What are the key properties of methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 822.98 g/mol, XLogP of 8.21, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[7-[1-fluoro-7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 145150463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).