methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate

C48H55N8O6+ — CID 123450173

About methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate (PubChem CID 123450173) has the molecular formula C48H55N8O6+ and a molecular weight of 840.02 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123450173
• Molecular Formula: C48H55N8O6+
• Molecular Weight: 840.02 g/mol
• Exact Mass: 839.42
• IUPAC Name: methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(/C=[N+]1\CCCC1C1Nc2ccc(-c3cc4cc(-c5ccc6c(ccc7[nH]c(C8CCCN8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc4o3)cc2N1)C(C)C
• InChI: InChI=1S/C48H54N8O6/c1-26(2)37(52-47(58)60-5)25-55-19-7-9-38(55)44-49-34-16-13-31(23-36(34)51-44)41-24-32-22-29(14-18-40(32)62-41)28-11-15-33-30(21-28)12-17-35-43(33)53-45(50-35)39-10-8-20-56(39)46(57)42(27(3)4)54-48(59)61-6/h11-18,21-27,37-39,42,44,49,51H,7-10,19-20H2,1-6H3,(H2-,50,52,53,54,58,59)/p+1/b55-25+
• InChIKey: ATPGFCWJDOIGGH-SCYAANGJSA-O
• XLogP: 8.63
• TPSA: 165.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.02
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate (CID 123450173) is methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate is COC(=O)NC(/C=[N+]1\CCCC1C1Nc2ccc(-c3cc4cc(-c5ccc6c(ccc7[nH]c(C8CCCN8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc4o3)cc2N1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate?

The InChIKey is ATPGFCWJDOIGGH-SCYAANGJSA-O. The full InChI is InChI=1S/C48H54N8O6/c1-26(2)37(52-47(58)60-5)25-55-19-7-9-38(55)44-49-34-16-13-31(23-36(34)51-44)41-24-32-22-29(14-18-40(32)62-41)28-11-15-33-30(21-28)12-17-35-43(33)53-45(50-35)39-10-8-20-56(39)46(57)42(27(3)4)54-48(59)61-6/h11-18,21-27,37-39,42,44,49,51H,7-10,19-20H2,1-6H3,(H2-,50,52,53,54,58,59)/p+1/b55-25+.

What are the key properties of methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate has a molecular weight of 840.02 g/mol, XLogP of 8.63, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]pyrrolidin-1-ium-1-ylidene]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123450173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).