9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid

C89H126N24O18S — CID 175647801

About 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid

9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid (PubChem CID 175647801) has the molecular formula C89H126N24O18S and a molecular weight of 1852.20 g/mol. Its IUPAC name is 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid.

Molecular Properties

• Compound Name: 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid
• PubChem CID: 175647801
• Molecular Formula: C89H126N24O18S
• Molecular Weight: 1852.20 g/mol
• Exact Mass: 1850.94
• IUPAC Name: 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid
• SMILES: [H]/N=C(\O)C/N=C(\O)C1CSC/C(O)=N\C(Cc2ccccc2)C(=O)N(C)C(C)/C(O)=N\C(C/C(O)=N/[H])C(=O)N2CCCC2/C(O)=N\C(Cc2cnc[nH]2)/C(O)=N\C(CC(C)C)C(=O)N(C)C/C(O)=N\C(Cc2c[nH]c3ccccc23)/C(O)=N\C(CO)/C(O)=N\C(Cc2c[nH]c3ccccc23)C(=O)N(C)C(CCCC)C(=O)N(C)C(CCCC)/C(O)=N\C(CCCN/C(N)=N/[H])/C(O)=N\1
• InChI: InChI=1S/C89H126N24O18S/c1-10-12-30-69-82(125)102-60(29-21-33-95-89(92)93)78(121)108-68(77(120)98-44-73(91)116)47-132-48-75(118)101-64(36-52-23-15-14-16-24-52)85(128)110(7)51(5)76(119)104-66(40-72(90)115)87(130)113-34-22-32-70(113)83(126)103-62(39-55-43-94-49-99-55)80(123)105-63(35-50(3)4)84(127)109(6)45-74(117)100-61(37-53-41-96-58-27-19-17-25-56(53)58)79(122)107-67(46-114)81(124)106-65(38-54-42-97-59-28-20-18-26-57(54)59)86(129)112(9)71(31-13-11-2)88(131)111(69)8/h14-20,23-28,41-43,49-51,60-71,96-97,114H,10-13,21-22,29-40,44-48H2,1-9H3,(H2,90,115)(H2,91,116)(H,94,99)(H,98,120)(H,100,117)(H,101,118)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,122)(H,108,121)(H4,92,93,95)
• InChIKey: XAUDCIZFSQEZFS-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 658.00 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.20
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid?

The IUPAC name of 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid (CID 175647801) is 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid.

What is the SMILES notation for 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid?

The canonical SMILES for 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid is [H]/N=C(\O)C/N=C(\O)C1CSC/C(O)=N\C(Cc2ccccc2)C(=O)N(C)C(C)/C(O)=N\C(C/C(O)=N/[H])C(=O)N2CCCC2/C(O)=N\C(Cc2cnc[nH]2)/C(O)=N\C(CC(C)C)C(=O)N(C)C/C(O)=N\C(Cc2c[nH]c3ccccc23)/C(O)=N\C(CO)/C(O)=N\C(Cc2c[nH]c3ccccc23)C(=O)N(C)C(CCCC)C(=O)N(C)C(CCCC)/C(O)=N\C(CCCN/C(N)=N/[H])/C(O)=N\1.

What is the InChIKey of 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid?

The InChIKey is XAUDCIZFSQEZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H126N24O18S/c1-10-12-30-69-82(125)102-60(29-21-33-95-89(92)93)78(121)108-68(77(120)98-44-73(91)116)47-132-48-75(118)101-64(36-52-23-15-14-16-24-52)85(128)110(7)51(5)76(119)104-66(40-72(90)115)87(130)113-34-22-32-70(113)83(126)103-62(39-55-43-94-49-99-55)80(123)105-63(35-50(3)4)84(127)109(6)45-74(117)100-61(37-53-41-96-58-27-19-17-25-56(53)58)79(122)107-67(46-114)81(124)106-65(38-54-42-97-59-28-20-18-26-57(54)59)86(129)112(9)71(31-13-11-2)88(131)111(69)8/h14-20,23-28,41-43,49-51,60-71,96-97,114H,10-13,21-22,29-40,44-48H2,1-9H3,(H2,90,115)(H2,91,116)(H,94,99)(H,98,120)(H,100,117)(H,101,118)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,122)(H,108,121)(H4,92,93,95).

What are the key properties of 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid?

9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid has a molecular weight of 1852.20 g/mol, XLogP of 8.37, 26 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-5,11,17,20,29,32,35,41,44-nonahydroxy-N,3-bis(2-hydroxy-2-iminoethyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,8,23,26,38-pentaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetraconta-4,10,16,19,28,31,34,40,43-nonaene-15-carboximidic acid is sourced from PubChem (CID 175647801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).