18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

C104H160N26O26 — CID 89367944

About 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (PubChem CID 89367944) has the molecular formula C104H160N26O26 and a molecular weight of 2190.58 g/mol. Its IUPAC name is 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• PubChem CID: 89367944
• Molecular Formula: C104H160N26O26
• Molecular Weight: 2190.58 g/mol
• Exact Mass: 2189.20
• IUPAC Name: 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(C)=O)CCC(=O)NCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C104H160N26O26/c1-66(131)118-76-43-44-85(133)111-46-27-38-77(123-97(149)79(57-68-60-116-71-33-20-19-32-70(68)71)125-93(145)74(36-25-47-114-103(106)107)121-96(148)78(56-67-30-15-14-16-31-67)124-98(150)80(126-95(76)147)58-69-61-110-65-117-69)101(153)130-52-29-40-83(130)102(154)129-51-28-39-82(129)100(152)122-75(37-26-48-115-104(108)109)94(146)127-81(59-88(137)138)99(151)120-73(35-22-24-50-128(62-89(139)140)63-90(141)142)92(144)119-72(91(105)143)34-21-23-45-112-86(134)64-156-55-54-155-53-49-113-84(132)41-17-12-10-8-6-4-2-3-5-7-9-11-13-18-42-87(135)136/h14-16,19-20,30-33,60-61,65,72-83,116H,2-13,17-18,21-29,34-59,62-64H2,1H3,(H2,105,143)(H,110,117)(H,111,133)(H,112,134)(H,113,132)(H,118,131)(H,119,144)(H,120,151)(H,121,148)(H,122,152)(H,123,149)(H,124,150)(H,125,145)(H,126,147)(H,127,146)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H4,106,107,114)(H4,108,109,115)/t72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-/m0/s1
• InChIKey: FHONIUIPRCRTLQ-RYCVNVNKSA-N
• XLogP: -0.65
• TPSA: 801.18 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 26
• Rotatable Bonds: 67
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.58
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	26

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 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (CID 89367944) is 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(C)=O)CCC(=O)NCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The InChIKey is FHONIUIPRCRTLQ-RYCVNVNKSA-N. The full InChI is InChI=1S/C104H160N26O26/c1-66(131)118-76-43-44-85(133)111-46-27-38-77(123-97(149)79(57-68-60-116-71-33-20-19-32-70(68)71)125-93(145)74(36-25-47-114-103(106)107)121-96(148)78(56-67-30-15-14-16-31-67)124-98(150)80(126-95(76)147)58-69-61-110-65-117-69)101(153)130-52-29-40-83(130)102(154)129-51-28-39-82(129)100(152)122-75(37-26-48-115-104(108)109)94(146)127-81(59-88(137)138)99(151)120-73(35-22-24-50-128(62-89(139)140)63-90(141)142)92(144)119-72(91(105)143)34-21-23-45-112-86(134)64-156-55-54-155-53-49-113-84(132)41-17-12-10-8-6-4-2-3-5-7-9-11-13-18-42-87(135)136/h14-16,19-20,30-33,60-61,65,72-83,116H,2-13,17-18,21-29,34-59,62-64H2,1H3,(H2,105,143)(H,110,117)(H,111,133)(H,112,134)(H,113,132)(H,118,131)(H,119,144)(H,120,151)(H,121,148)(H,122,152)(H,123,149)(H,124,150)(H,125,145)(H,126,147)(H,127,146)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H4,106,107,114)(H4,108,109,115)/t72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-/m0/s1.

What are the key properties of 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid has a molecular weight of 2190.58 g/mol, XLogP of -0.65, 67 rotatable bonds, 26 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,5R,8S,11S,14S,22S)-22-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 89367944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).