3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C108H169N29O24 — CID 123958660

About 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 123958660) has the molecular formula C108H169N29O24 and a molecular weight of 2257.72 g/mol. Its IUPAC name is 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 123958660
• Molecular Formula: C108H169N29O24
• Molecular Weight: 2257.72 g/mol
• Exact Mass: 2256.29
• IUPAC Name: 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=N/N=C(\CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC(=O)NCCCCC(NC(C)=O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O)C(C)CC
• InChI: InChI=1S/C108H169N29O24/c1-4-69(2)75(133-134-114)36-19-14-12-10-8-6-5-7-9-11-13-15-20-45-89(139)118-52-56-160-57-58-161-67-91(141)117-49-26-23-38-77(95(109)148)124-97(150)79(40-25-28-53-135(65-93(144)145)66-94(146)147)125-103(156)86(62-92(142)143)132-99(152)81(42-30-51-120-108(112)113)127-104(157)87-43-31-54-136(87)106(159)88-44-32-55-137(88)105(158)82-46-47-90(140)116-48-27-24-39-78(123-70(3)138)96(149)131-85(61-73-64-115-68-122-73)102(155)129-83(59-71-33-17-16-18-34-71)100(153)126-80(41-29-50-119-107(110)111)98(151)130-84(101(154)128-82)60-72-63-121-76-37-22-21-35-74(72)76/h16-18,21-22,33-35,37,63-64,68-69,77-88,114,121H,4-15,19-20,23-32,36,38-62,65-67H2,1-3H3,(H2,109,148)(H,115,122)(H,116,140)(H,117,141)(H,118,139)(H,123,138)(H,124,150)(H,125,156)(H,126,153)(H,127,157)(H,128,154)(H,129,155)(H,130,151)(H,131,149)(H,132,152)(H,142,143)(H,144,145)(H,146,147)(H4,110,111,119)(H4,112,113,120)/b133-75+,134-114+
• InChIKey: GEWYPSMBHOECQK-KKLUPVDSSA-N
• XLogP: 1.70
• TPSA: 812.45 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 27
• Rotatable Bonds: 69
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2257.72
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 123958660) is 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is [H]/N=N/N=C(\CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC(=O)NCCCCC(NC(C)=O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O)C(C)CC.

What is the InChIKey of 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GEWYPSMBHOECQK-KKLUPVDSSA-N. The full InChI is InChI=1S/C108H169N29O24/c1-4-69(2)75(133-134-114)36-19-14-12-10-8-6-5-7-9-11-13-15-20-45-89(139)118-52-56-160-57-58-161-67-91(141)117-49-26-23-38-77(95(109)148)124-97(150)79(40-25-28-53-135(65-93(144)145)66-94(146)147)125-103(156)86(62-92(142)143)132-99(152)81(42-30-51-120-108(112)113)127-104(157)87-43-31-54-136(87)106(159)88-44-32-55-137(88)105(158)82-46-47-90(140)116-48-27-24-39-78(123-70(3)138)96(149)131-85(61-73-64-115-68-122-73)102(155)129-83(59-71-33-17-16-18-34-71)100(153)126-80(41-29-50-119-107(110)111)98(151)130-84(101(154)128-82)60-72-63-121-76-37-22-21-35-74(72)76/h16-18,21-22,33-35,37,63-64,68-69,77-88,114,121H,4-15,19-20,23-32,36,38-62,65-67H2,1-3H3,(H2,109,148)(H,115,122)(H,116,140)(H,117,141)(H,118,139)(H,123,138)(H,124,150)(H,125,156)(H,126,153)(H,127,157)(H,128,154)(H,129,155)(H,130,151)(H,131,149)(H,132,152)(H,142,143)(H,144,145)(H,146,147)(H4,110,111,119)(H4,112,113,120)/b133-75+,134-114+.

What are the key properties of 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2257.72 g/mol, XLogP of 1.70, 69 rotatable bonds, 26 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[1-[[1-amino-6-[[2-[2-[2-[[(17E)-17-(iminohydrazinylidene)-18-methylicosanoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123958660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).