(2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

C110H129N9O34S8+2 — CID 157290677

About (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

(2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 157290677) has the molecular formula C110H129N9O34S8+2 and a molecular weight of 2377.81 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• PubChem CID: 157290677
• Molecular Formula: C110H129N9O34S8+2
• Molecular Weight: 2377.81 g/mol
• Exact Mass: 2375.64
• IUPAC Name: (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• SMILES: CCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CC)c4ccc5c(C)cc(S(=O)(=O)O)cc5c4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.CCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CC)c4ccc5c(C)cc(S(=O)(=O)O)cc5c4C3(C)C)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C57H65N5O18S4.C53H62N4O16S4/c1-8-60-43-18-16-39-34(3)27-37(82(71,72)73)29-41(39)51(43)55(4,5)46(60)20-14-35-28-36(15-21-47-56(6,7)52-42-30-38(83(74,75)76)31-45(84(77,78)79)40(42)17-19-44(52)61(47)9-2)33-57(32-35,54(67)59-25-26-81(68,69)70)53(66)58-24-12-10-11-13-50(65)80-62-48(63)22-23-49(62)64;1-8-56-41-18-16-37-32(3)25-35(75(65,66)67)27-39(37)47(41)51(4,5)44(56)20-14-33-26-34(31-53(30-33,50(61)55-23-24-74(62,63)64)49(60)54-22-12-10-11-13-46(58)59)15-21-45-52(6,7)48-40-28-36(76(68,69)70)29-43(77(71,72)73)38(40)17-19-42(48)57(45)9-2/h14-21,27-31H,8-13,22-26,32-33H2,1-7H3,(H5-,58,59,66,67,68,69,70,71,72,73,74,75,76,77,78,79);14-21,25-29H,8-13,22-24,30-31H2,1-7H3,(H6-,54,55,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+2
• InChIKey: ZNXQXBUCKZLJRM-UHFFFAOYSA-P
• XLogP: 13.71
• TPSA: 664.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2377.81
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The IUPAC name of (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 157290677) is (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CC)c4ccc5c(C)cc(S(=O)(=O)O)cc5c4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.CCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CC)c4ccc5c(C)cc(S(=O)(=O)O)cc5c4C3(C)C)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The InChIKey is ZNXQXBUCKZLJRM-UHFFFAOYSA-P. The full InChI is InChI=1S/C57H65N5O18S4.C53H62N4O16S4/c1-8-60-43-18-16-39-34(3)27-37(82(71,72)73)29-41(39)51(43)55(4,5)46(60)20-14-35-28-36(15-21-47-56(6,7)52-42-30-38(83(74,75)76)31-45(84(77,78)79)40(42)17-19-44(52)61(47)9-2)33-57(32-35,54(67)59-25-26-81(68,69)70)53(66)58-24-12-10-11-13-50(65)80-62-48(63)22-23-49(62)64;1-8-56-41-18-16-37-32(3)25-35(75(65,66)67)27-39(37)47(41)51(4,5)44(56)20-14-33-26-34(31-53(30-33,50(61)55-23-24-74(62,63)64)49(60)54-22-12-10-11-13-46(58)59)15-21-45-52(6,7)48-40-28-36(76(68,69)70)29-43(77(71,72)73)38(40)17-19-42(48)57(45)9-2/h14-21,27-31H,8-13,22-26,32-33H2,1-7H3,(H5-,58,59,66,67,68,69,70,71,72,73,74,75,76,77,78,79);14-21,25-29H,8-13,22-24,30-31H2,1-7H3,(H6-,54,55,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+2.

What are the key properties of (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

(2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 2377.81 g/mol, XLogP of 13.71, 39 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid;6-[[(5E)-5-[(2E)-2-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)ethylidene]-3-[(E)-2-(3-ethyl-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 157290677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).