N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide

C88H124N24O18 — CID 123726093

About N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide

N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide (PubChem CID 123726093) has the molecular formula C88H124N24O18 and a molecular weight of 1806.11 g/mol. Its IUPAC name is N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide.

Molecular Properties

• Compound Name: N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide
• PubChem CID: 123726093
• Molecular Formula: C88H124N24O18
• Molecular Weight: 1806.11 g/mol
• Exact Mass: 1804.95
• IUPAC Name: N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)C(CCCC)N(C)C(=O)C(CCCC)N(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)CC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C88H124N24O18/c1-10-12-30-68-81(124)101-59(29-21-33-94-88(91)92)77(120)102-62(76(119)97-45-72(90)115)41-73(116)100-64(36-51-23-15-14-16-24-51)84(127)109(7)50(5)75(118)104-66(40-71(89)114)86(129)112-34-22-32-69(112)82(125)103-61(39-54-44-93-48-98-54)79(122)105-63(35-49(3)4)83(126)108(6)46-74(117)99-60(37-52-42-95-57-27-19-17-25-55(52)57)78(121)107-67(47-113)80(123)106-65(38-53-43-96-58-28-20-18-26-56(53)58)85(128)111(9)70(31-13-11-2)87(130)110(68)8/h14-20,23-28,42-44,48-50,59-70,95-96,113H,10-13,21-22,29-41,45-47H2,1-9H3,(H2,89,114)(H2,90,115)(H,93,98)(H,97,119)(H,99,117)(H,100,116)(H,101,124)(H,102,120)(H,103,125)(H,104,118)(H,105,122)(H,106,123)(H,107,121)(H4,91,92,94)
• InChIKey: WZOVRFWAYYYNHG-UHFFFAOYSA-N
• XLogP: -2.48
• TPSA: 621.12 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.11
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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 N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide?

The IUPAC name of N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide (CID 123726093) is N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide.

What is the SMILES notation for N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide?

The canonical SMILES for N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide is [H]/N=C(\N)NCCCC1NC(=O)C(CCCC)N(C)C(=O)C(CCCC)N(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)CC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide?

The InChIKey is WZOVRFWAYYYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H124N24O18/c1-10-12-30-68-81(124)101-59(29-21-33-94-88(91)92)77(120)102-62(76(119)97-45-72(90)115)41-73(116)100-64(36-51-23-15-14-16-24-51)84(127)109(7)50(5)75(118)104-66(40-71(89)114)86(129)112-34-22-32-69(112)82(125)103-61(39-54-44-93-48-98-54)79(122)105-63(35-49(3)4)83(126)108(6)46-74(117)99-60(37-52-42-95-57-27-19-17-25-55(52)57)78(121)107-67(47-113)80(123)106-65(38-53-43-96-58-28-20-18-26-56(53)58)85(128)111(9)70(31-13-11-2)87(130)110(68)8/h14-20,23-28,42-44,48-50,59-70,95-96,113H,10-13,21-22,29-41,45-47H2,1-9H3,(H2,89,114)(H2,90,115)(H,93,98)(H,97,119)(H,99,117)(H,100,116)(H,101,124)(H,102,120)(H,103,125)(H,104,118)(H,105,122)(H,106,123)(H,107,121)(H4,91,92,94).

What are the key properties of N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide?

N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide has a molecular weight of 1806.11 g/mol, XLogP of -2.48, 26 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-bis(2-amino-2-oxoethyl)-9-benzyl-19,22-dibutyl-16-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-6,7,20,23,35-pentamethyl-37-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-1,4,7,10,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[41.3.0]hexatetracontane-13-carboxamide is sourced from PubChem (CID 123726093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).