sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide

C58H65N8NaO15S3 — CID 158025235

About sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide

sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide (PubChem CID 158025235) has the molecular formula C58H65N8NaO15S3 and a molecular weight of 1233.39 g/mol. Its IUPAC name is sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide
• PubChem CID: 158025235
• Molecular Formula: C58H65N8NaO15S3
• Molecular Weight: 1233.39 g/mol
• Exact Mass: 1232.36
• IUPAC Name: sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)O)s4)nc4ccccc43)C2)C1.COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)s1.COC(=O)c1ccc(C(=O)O)s1.[Na+].[OH-]
• InChI: InChI=1S/C26H30N4O5S.C25H28N4O5S.C7H6O4S.Na.H2O/c1-25(2,3)35-24(33)29-12-11-26(15-29)13-16(14-26)30-18-8-6-5-7-17(18)27-23(30)28-21(31)19-9-10-20(36-19)22(32)34-4;1-24(2,3)34-23(33)28-11-10-25(14-28)12-15(13-25)29-17-7-5-4-6-16(17)26-22(29)27-20(30)18-8-9-19(35-18)21(31)32;1-11-7(10)5-3-2-4(12-5)6(8)9;;/h5-10,16H,11-15H2,1-4H3,(H,27,28,31);4-9,15H,10-14H2,1-3H3,(H,31,32)(H,26,27,30);2-3H,1H3,(H,8,9);;1H2/q;;;+1;/p-1
• InChIKey: FGNKAIBNJLQJSE-UHFFFAOYSA-M
• XLogP: 8.17
• TPSA: 310.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.39
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide?

The IUPAC name of sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide (CID 158025235) is sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide?

The canonical SMILES for sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)O)s4)nc4ccccc43)C2)C1.COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)s1.COC(=O)c1ccc(C(=O)O)s1.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide?

The InChIKey is FGNKAIBNJLQJSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30N4O5S.C25H28N4O5S.C7H6O4S.Na.H2O/c1-25(2,3)35-24(33)29-12-11-26(15-29)13-16(14-26)30-18-8-6-5-7-17(18)27-23(30)28-21(31)19-9-10-20(36-19)22(32)34-4;1-24(2,3)34-23(33)28-11-10-25(14-28)12-15(13-25)29-17-7-5-4-6-16(17)26-22(29)27-20(30)18-8-9-19(35-18)21(31)32;1-11-7(10)5-3-2-4(12-5)6(8)9;;/h5-10,16H,11-15H2,1-4H3,(H,27,28,31);4-9,15H,10-14H2,1-3H3,(H,31,32)(H,26,27,30);2-3H,1H3,(H,8,9);;1H2/q;;;+1;/p-1.

What are the key properties of sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide?

sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide has a molecular weight of 1233.39 g/mol, XLogP of 8.17, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide is sourced from PubChem (CID 158025235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).