(2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C115H132N10O22S6+2 — CID 157150274

About (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 157150274) has the molecular formula C115H132N10O22S6+2 and a molecular weight of 2198.77 g/mol. Its IUPAC name is (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 157150274
• Molecular Formula: C115H132N10O22S6+2
• Molecular Weight: 2198.77 g/mol
• Exact Mass: 2196.78
• IUPAC Name: (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@@H](C(=O)COC(=O)c3c(C)cc(C(=O)NCCCCCCCC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(S(=O)(=O)O)ccc87)cc-6oc6cc(N7CCc8cc(S(=O)(=O)O)ccc87)ccc56)CC4)cc3C)n3cc([C@](C)(CC(=O)c4ccsc4)C4CCC(C)CC4)nn3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C115H130N10O22S6/c1-10-121-96-47-41-87(152(140,141)142)68-92(96)113(5,6)106(121)30-17-14-18-31-107-114(7,8)93-69-88(153(143,144)145)42-48-97(93)124(107)56-25-15-19-32-108(129)116-54-24-22-27-98(125-71-105(118-119-125)115(9,82-35-33-74(2)34-36-82)70-100(127)80-53-61-148-73-80)101(128)72-146-112(131)109-75(3)62-81(63-76(109)4)111(130)117-55-23-13-11-12-16-28-99(126)77-49-57-120(58-50-77)149(132,133)104-29-21-20-26-91(104)110-89-43-37-83(122-59-51-78-64-85(150(134,135)136)39-45-94(78)122)66-102(89)147-103-67-84(38-44-90(103)110)123-60-52-79-65-86(151(137,138)139)40-46-95(79)123/h14,17-18,20-21,26,29-31,37-48,53,61-69,71,73-74,77,82,98H,10-13,15-16,19,22-25,27-28,32-36,49-52,54-60,70,72H2,1-9H3,(H4-2,116,117,129,130,134,135,136,137,138,139,140,141,142,143,144,145)/p+2/t74?,82?,98-,115+/m0/s1
• InChIKey: XUZJOQRZGCEAAZ-OGRGDXKNSA-P
• XLogP: 19.62
• TPSA: 446.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2198.77
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 157150274) is (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@@H](C(=O)COC(=O)c3c(C)cc(C(=O)NCCCCCCCC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(S(=O)(=O)O)ccc87)cc-6oc6cc(N7CCc8cc(S(=O)(=O)O)ccc87)ccc56)CC4)cc3C)n3cc([C@](C)(CC(=O)c4ccsc4)C4CCC(C)CC4)nn3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is XUZJOQRZGCEAAZ-OGRGDXKNSA-P. The full InChI is InChI=1S/C115H130N10O22S6/c1-10-121-96-47-41-87(152(140,141)142)68-92(96)113(5,6)106(121)30-17-14-18-31-107-114(7,8)93-69-88(153(143,144)145)42-48-97(93)124(107)56-25-15-19-32-108(129)116-54-24-22-27-98(125-71-105(118-119-125)115(9,82-35-33-74(2)34-36-82)70-100(127)80-53-61-148-73-80)101(128)72-146-112(131)109-75(3)62-81(63-76(109)4)111(130)117-55-23-13-11-12-16-28-99(126)77-49-57-120(58-50-77)149(132,133)104-29-21-20-26-91(104)110-89-43-37-83(122-59-51-78-64-85(150(134,135)136)39-45-94(78)122)66-102(89)147-103-67-84(38-44-90(103)110)123-60-52-79-65-86(151(137,138)139)40-46-95(79)123/h14,17-18,20-21,26,29-31,37-48,53,61-69,71,73-74,77,82,98H,10-13,15-16,19,22-25,27-28,32-36,49-52,54-60,70,72H2,1-9H3,(H4-2,116,117,129,130,134,135,136,137,138,139,140,141,142,143,144,145)/p+2/t74?,82?,98-,115+/m0/s1.

What are the key properties of (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 2198.77 g/mol, XLogP of 19.62, 43 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[[(5S)-7-[2,6-dimethyl-4-[[8-oxo-8-[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)-6-(5-sulfo-2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidin-4-yl]octyl]carbamoyl]benzoyl]oxy-5-[4-[(2R)-2-(4-methylcyclohexyl)-4-oxo-4-thiophen-3-ylbutan-2-yl]triazol-1-yl]-6-oxoheptyl]amino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 157150274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).