2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid

C48H53FN12O8+2 — CID 155747255

About 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid

2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid (PubChem CID 155747255) has the molecular formula C48H53FN12O8+2 and a molecular weight of 945.03 g/mol. Its IUPAC name is 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid
• PubChem CID: 155747255
• Molecular Formula: C48H53FN12O8+2
• Molecular Weight: 945.03 g/mol
• Exact Mass: 944.41
• IUPAC Name: 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid
• SMILES: COC(=O)c1ccc2c(c1)[n+](C[C@H](C)CCCOc1c(-c3cc(C(=O)O)cc(C)n3)cnn1C)c(N)n2-n1cc(-c2cc(C(=O)O)cc(F)n2)c(OCCCCCn2c(N)nc3ccccc32)[n+]1C
• InChI: InChI=1S/C48H51FN12O8/c1-28(12-11-19-68-42-33(25-52-56(42)3)36-21-31(44(62)63)20-29(2)53-36)26-59-40-23-30(46(66)67-5)15-16-39(40)61(48(59)51)60-27-34(37-22-32(45(64)65)24-41(49)54-37)43(57(60)4)69-18-10-6-9-17-58-38-14-8-7-13-35(38)55-47(58)50/h7-8,13-16,20-25,27-28,51H,6,9-12,17-19,26H2,1-5H3,(H3-,50,55,62,63,64,65)/p+2/t28-/m1/s1
• InChIKey: JGPMVRSKBFQCHU-MUUNZHRXSA-P
• XLogP: 5.61
• TPSA: 250.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.03
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid?

The IUPAC name of 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid (CID 155747255) is 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid.

What is the SMILES notation for 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid?

The canonical SMILES for 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid is COC(=O)c1ccc2c(c1)[n+](C[C@H](C)CCCOc1c(-c3cc(C(=O)O)cc(C)n3)cnn1C)c(N)n2-n1cc(-c2cc(C(=O)O)cc(F)n2)c(OCCCCCn2c(N)nc3ccccc32)[n+]1C.

What is the InChIKey of 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid?

The InChIKey is JGPMVRSKBFQCHU-MUUNZHRXSA-P. The full InChI is InChI=1S/C48H51FN12O8/c1-28(12-11-19-68-42-33(25-52-56(42)3)36-21-31(44(62)63)20-29(2)53-36)26-59-40-23-30(46(66)67-5)15-16-39(40)61(48(59)51)60-27-34(37-22-32(45(64)65)24-41(49)54-37)43(57(60)4)69-18-10-6-9-17-58-38-14-8-7-13-35(38)55-47(58)50/h7-8,13-16,20-25,27-28,51H,6,9-12,17-19,26H2,1-5H3,(H3-,50,55,62,63,64,65)/p+2/t28-/m1/s1.

What are the key properties of 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid?

2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 945.03 g/mol, XLogP of 5.61, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4R)-5-[2-amino-3-[3-[5-(2-aminobenzimidazol-1-yl)pentoxy]-4-(4-carboxy-6-fluoro-2-pyridinyl)-2-methylpyrazol-2-ium-1-yl]-6-methoxycarbonylbenzimidazol-1-ium-1-yl]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 155747255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).