2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C81H104N15O24S7+ — CID 123586211

About 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 123586211) has the molecular formula C81H104N15O24S7+ and a molecular weight of 1896.27 g/mol. Its IUPAC name is 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 123586211
• Molecular Formula: C81H104N15O24S7+
• Molecular Weight: 1896.27 g/mol
• Exact Mass: 1894.54
• IUPAC Name: 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC)CSCC(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C3/N(CC)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc31)C(=O)N2
• InChI: InChI=1S/C81H103N15O24S7/c1-7-84-73(103)57-42-121-45-68(99)88-54(74(104)93-58-43-122-123-44-59(78(108)91-55(75(105)92-57)35-46-21-12-9-13-22-46)94-76(106)56(40-69(100)101)89-67(98)41-87-72(102)53(90-77(58)107)24-20-33-86-79(82)83)23-17-18-32-85-66(97)27-16-11-19-34-96-61-31-29-50-52(37-48(125(112,113)114)39-63(50)127(118,119)120)71(61)81(5,6)65(96)26-15-10-14-25-64-80(3,4)70-51-36-47(124(109,110)111)38-62(126(115,116)117)49(51)28-30-60(70)95(64)8-2/h9-10,12-15,21-22,25-26,28-31,36-39,53-59H,7-8,11,16-20,23-24,27,32-35,40-45H2,1-6H3,(H18-,82,83,84,85,86,87,88,89,90,91,92,93,94,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/t53-,54-,55?,56-,57-,58-,59-/m0/s1
• InChIKey: DLZLMMDNEAXVMR-WDWVADARSA-O
• XLogP: 2.79
• TPSA: 613.93 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.27
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 123586211) is 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC)CSCC(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C3/N(CC)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc31)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is DLZLMMDNEAXVMR-WDWVADARSA-O. The full InChI is InChI=1S/C81H103N15O24S7/c1-7-84-73(103)57-42-121-45-68(99)88-54(74(104)93-58-43-122-123-44-59(78(108)91-55(75(105)92-57)35-46-21-12-9-13-22-46)94-76(106)56(40-69(100)101)89-67(98)41-87-72(102)53(90-77(58)107)24-20-33-86-79(82)83)23-17-18-32-85-66(97)27-16-11-19-34-96-61-31-29-50-52(37-48(125(112,113)114)39-63(50)127(118,119)120)71(61)81(5,6)65(96)26-15-10-14-25-64-80(3,4)70-51-36-47(124(109,110)111)38-62(126(115,116)117)49(51)28-30-60(70)95(64)8-2/h9-10,12-15,21-22,25-26,28-31,36-39,53-59H,7-8,11,16-20,23-24,27,32-35,40-45H2,1-6H3,(H18-,82,83,84,85,86,87,88,89,90,91,92,93,94,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/t53-,54-,55?,56-,57-,58-,59-/m0/s1.

What are the key properties of 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1896.27 g/mol, XLogP of 2.79, 29 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-(ethylcarbamoyl)-4-[4-[6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 123586211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).