(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C122H194N37O24S2+ — CID 172983548

About (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 172983548) has the molecular formula C122H194N37O24S2+ and a molecular weight of 2627.26 g/mol. Its IUPAC name is (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 172983548
• Molecular Formula: C122H194N37O24S2+
• Molecular Weight: 2627.26 g/mol
• Exact Mass: 2625.45
• IUPAC Name: (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](CC(=O)[C@H](Cc1ccc(/C(C)=N/OCCNC(=O)OCCOC)cc1)NC(=O)COCCNC(=O)CCC(C)=O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O
• InChI: InChI=1S/C122H193N37O24S2/c1-10-157-92-43-36-74(2)63-85(92)121(5,6)100(157)33-13-11-14-34-101-122(7,8)86-70-84(185(177,178)179)42-44-93(86)158(101)57-16-12-15-35-102(166)140-54-58-159-105(169)71-99(111(159)175)184-73-83(106(123)170)69-97(164)90(32-24-53-149-119(138)139)155-109(173)81(27-19-48-144-114(128)129)67-95(162)88(30-22-51-147-117(134)135)153-107(171)79(25-17-46-142-112(124)125)65-94(161)87(29-21-50-146-116(132)133)152-108(172)80(26-18-47-143-113(126)127)66-96(163)89(31-23-52-148-118(136)137)154-110(174)82(28-20-49-145-115(130)131)68-98(165)91(151-104(168)72-181-59-55-141-103(167)45-37-75(3)160)64-77-38-40-78(41-39-77)76(4)156-183-60-56-150-120(176)182-62-61-180-9/h11,13-14,33-34,36,38-44,63,70,79-83,87-91,99H,10,12,15-32,35,37,45-62,64-69,71-73H2,1-9H3,(H42-,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,166,167,168,170,171,172,173,174,176,177,178,179)/p+1/b156-76+/t79-,80-,81-,82-,83+,87+,88+,89+,90+,91-,99?/m0/s1
• InChIKey: SKQYVHHCBSCMLS-SRXKCCCNSA-O
• XLogP: 0.72
• TPSA: 1020.79 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 34
• Rotatable Bonds: 92
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2627.26
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 172983548) is (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is [H]/N=C(\N)NCCC[C@@H](CC(=O)[C@H](Cc1ccc(/C(C)=N/OCCNC(=O)OCCOC)cc1)NC(=O)COCCNC(=O)CCC(C)=O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O.

What is the InChIKey of (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is SKQYVHHCBSCMLS-SRXKCCCNSA-O. The full InChI is InChI=1S/C122H193N37O24S2/c1-10-157-92-43-36-74(2)63-85(92)121(5,6)100(157)33-13-11-14-34-101-122(7,8)86-70-84(185(177,178)179)42-44-93(86)158(101)57-16-12-15-35-102(166)140-54-58-159-105(169)71-99(111(159)175)184-73-83(106(123)170)69-97(164)90(32-24-53-149-119(138)139)155-109(173)81(27-19-48-144-114(128)129)67-95(162)88(30-22-51-147-117(134)135)153-107(171)79(25-17-46-142-112(124)125)65-94(161)87(29-21-50-146-116(132)133)152-108(172)80(26-18-47-143-113(126)127)66-96(163)89(31-23-52-148-118(136)137)154-110(174)82(28-20-49-145-115(130)131)68-98(165)91(151-104(168)72-181-59-55-141-103(167)45-37-75(3)160)64-77-38-40-78(41-39-77)76(4)156-183-60-56-150-120(176)182-62-61-180-9/h11,13-14,33-34,36,38-44,63,70,79-83,87-91,99H,10,12,15-32,35,37,45-62,64-69,71-73H2,1-9H3,(H42-,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,166,167,168,170,171,172,173,174,176,177,178,179)/p+1/b156-76+/t79-,80-,81-,82-,83+,87+,88+,89+,90+,91-,99?/m0/s1.

What are the key properties of (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 2627.26 g/mol, XLogP of 0.72, 92 rotatable bonds, 34 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S,5S)-2-(3-carbamimidamidopropyl)-6-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-4-oxo-5-[[2-[2-(4-oxopentanoylamino)ethoxy]acetyl]amino]hexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 172983548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).