(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate

C107H108F4N10O23S5 — CID 72707255

About (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate

(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate (PubChem CID 72707255) has the molecular formula C107H108F4N10O23S5 and a molecular weight of 2138.41 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate
• PubChem CID: 72707255
• Molecular Formula: C107H108F4N10O23S5
• Molecular Weight: 2138.41 g/mol
• Exact Mass: 2136.61
• IUPAC Name: (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)C(=O)COc3c(F)c(F)c(C(=O)NCCNC(=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)c(F)c3F)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C107H108F4N10O23S5/c1-6-118-86-43-37-75(148(136,137)138)62-80(86)106(2,3)92(118)30-15-9-16-31-93-107(4,5)81-63-76(149(139,140)141)38-44-87(81)121(93)52-22-10-17-32-94(123)112-49-21-20-28-82(115-103(125)83(57-66-23-11-7-12-24-66)116-105(127)143-64-67-25-13-8-14-26-67)88(122)65-142-101-99(110)97(108)96(98(109)100(101)111)104(126)114-51-50-113-102(124)68-45-53-117(54-46-68)145(128,129)91-29-19-18-27-79(91)95-77-39-33-71(119-55-47-69-58-73(146(130,131)132)35-41-84(69)119)60-89(77)144-90-61-72(34-40-78(90)95)120-56-48-70-59-74(147(133,134)135)36-42-85(70)120/h7-9,11-16,18-19,23-27,29-31,33-44,58-63,68,82-83H,6,10,17,20-22,28,32,45-57,64-65H2,1-5H3,(H7-2,112,113,114,115,116,123,124,125,126,127,130,131,132,133,134,135,136,137,138,139,140,141)/t82-,83-/m0/s1
• InChIKey: KDFGXWUMTFTKSD-XYZCXLSZSA-N
• XLogP: 14.07
• TPSA: 467.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.41
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate?

The IUPAC name of (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate (CID 72707255) is (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate is CC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)C(=O)COc3c(F)c(F)c(C(=O)NCCNC(=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)c(F)c3F)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate?

The InChIKey is KDFGXWUMTFTKSD-XYZCXLSZSA-N. The full InChI is InChI=1S/C107H108F4N10O23S5/c1-6-118-86-43-37-75(148(136,137)138)62-80(86)106(2,3)92(118)30-15-9-16-31-93-107(4,5)81-63-76(149(139,140)141)38-44-87(81)121(93)52-22-10-17-32-94(123)112-49-21-20-28-82(115-103(125)83(57-66-23-11-7-12-24-66)116-105(127)143-64-67-25-13-8-14-26-67)88(122)65-142-101-99(110)97(108)96(98(109)100(101)111)104(126)114-51-50-113-102(124)68-45-53-117(54-46-68)145(128,129)91-29-19-18-27-79(91)95-77-39-33-71(119-55-47-69-58-73(146(130,131)132)35-41-84(69)119)60-89(77)144-90-61-72(34-40-78(90)95)120-56-48-70-59-74(147(133,134)135)36-42-85(70)120/h7-9,11-16,18-19,23-27,29-31,33-44,58-63,68,82-83H,6,10,17,20-22,28,32,45-57,64-65H2,1-5H3,(H7-2,112,113,114,115,116,123,124,125,126,127,130,131,132,133,134,135,136,137,138,139,140,141)/t82-,83-/m0/s1.

What are the key properties of (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate?

(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate has a molecular weight of 2138.41 g/mol, XLogP of 14.07, 39 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-[[(5S)-6-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-7-[2,3,5,6-tetrafluoro-4-[2-[[1-[2-[3-(5-sulfo-2,3-dihydroindol-1-yl)-6-(5-sulfonato-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethylcarbamoyl]phenoxy]heptyl]amino]hexyl]indole-5-sulfonate is sourced from PubChem (CID 72707255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).