2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

C109H174N22O25S2 — CID 172967380

About 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (PubChem CID 172967380) has the molecular formula C109H174N22O25S2 and a molecular weight of 2256.85 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• PubChem CID: 172967380
• Molecular Formula: C109H174N22O25S2
• Molecular Weight: 2256.85 g/mol
• Exact Mass: 2255.25
• IUPAC Name: 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)C1)C(=O)CC(CC(C)C)C(=O)N[C@H]1CSC/C(=N/OC(=C)NCCNC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC1=O
• InChI: InChI=1S/C109H174N22O25S2/c1-5-6-32-74-60-93(136)89-37-28-50-130(89)96(139)64-121-102(146)84(34-24-25-44-110)124-101(145)78(57-79-63-115-70-122-79)62-92(135)87(127-100(144)77(55-71(2)3)61-91(134)83(35-26-45-119-108(111)112)123-104(148)90-38-29-51-131(90)105(149)85(36-27-46-120-109(113)114)125-99(143)75-40-42-82(133)58-75)68-157-66-80(67-158-69-88(128-98(74)142)103(147)126-86(107(152)153)56-73-30-20-19-21-31-73)129-156-72(4)116-47-48-117-95(138)65-155-54-53-154-52-49-118-94(137)43-41-76(106(150)151)59-81(132)33-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-97(140)141/h19-21,30-31,63,70-71,74-78,83-90,116H,4-18,22-29,32-62,64-69,110H2,1-3H3,(H,115,122)(H,117,138)(H,118,137)(H,121,146)(H,123,148)(H,124,145)(H,125,143)(H,126,147)(H,127,144)(H,128,142)(H,140,141)(H,150,151)(H,152,153)(H4,111,112,119)(H4,113,114,120)/b129-80-/t74-,75-,76?,77?,78-,83+,84+,85+,86+,87+,88+,89+,90+/m1/s1
• InChIKey: HFTCTMFJQYQWRN-IGCKPDHRSA-N
• XLogP: 5.22
• TPSA: 730.35 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 71
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2256.85
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (CID 172967380) is 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)C1)C(=O)CC(CC(C)C)C(=O)N[C@H]1CSC/C(=N/OC(=C)NCCNC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC1=O.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The InChIKey is HFTCTMFJQYQWRN-IGCKPDHRSA-N. The full InChI is InChI=1S/C109H174N22O25S2/c1-5-6-32-74-60-93(136)89-37-28-50-130(89)96(139)64-121-102(146)84(34-24-25-44-110)124-101(145)78(57-79-63-115-70-122-79)62-92(135)87(127-100(144)77(55-71(2)3)61-91(134)83(35-26-45-119-108(111)112)123-104(148)90-38-29-51-131(90)105(149)85(36-27-46-120-109(113)114)125-99(143)75-40-42-82(133)58-75)68-157-66-80(67-158-69-88(128-98(74)142)103(147)126-86(107(152)153)56-73-30-20-19-21-31-73)129-156-72(4)116-47-48-117-95(138)65-155-54-53-154-52-49-118-94(137)43-41-76(106(150)151)59-81(132)33-22-17-15-13-11-9-7-8-10-12-14-16-18-23-39-97(140)141/h19-21,30-31,63,70-71,74-78,83-90,116H,4-18,22-29,32-62,64-69,110H2,1-3H3,(H,115,122)(H,117,138)(H,118,137)(H,121,146)(H,123,148)(H,124,145)(H,125,143)(H,126,147)(H,127,144)(H,128,142)(H,140,141)(H,150,151)(H,152,153)(H4,111,112,119)(H4,113,114,120)/b129-80-/t74-,75-,76?,77?,78-,83+,84+,85+,86+,87+,88+,89+,90+/m1/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid has a molecular weight of 2256.85 g/mol, XLogP of 5.22, 71 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 172967380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).