(2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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

C113H178N31O21S2+ — CID 172957554

About (2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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 172957554) has the molecular formula C113H178N31O21S2+ and a molecular weight of 2371.00 g/mol. Its IUPAC name is (2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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: 172957554
• Molecular Formula: C113H178N31O21S2+
• Molecular Weight: 2371.00 g/mol
• Exact Mass: 2369.32
• IUPAC Name: (2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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](NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[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(=O)CCCOCC(=O)C[C@@H](Cc1ccc(/C(C)=N\OCCCC(=O)OCCOC)cc1)C(N)=O
• InChI: InChI=1S/C113H177N31O21S2/c1-10-142-87-44-38-70(2)60-81(87)112(5,6)94(142)34-13-11-14-35-95-113(7,8)82-66-80(167(159,160)161)43-45-88(82)143(95)54-16-12-15-36-96(150)129-53-55-144-97(151)67-93(104(144)158)166-69-86(89(146)33-24-56-163-68-79(145)62-78(99(114)153)61-73-39-41-74(42-40-73)72(4)141-165-57-25-37-98(152)164-59-58-162-9)140-103(157)77(29-20-49-133-108(121)122)65-92(149)85(32-23-52-136-111(127)128)139-102(156)76(28-19-48-132-107(119)120)64-91(148)84(31-22-51-135-110(125)126)138-101(155)75(27-18-47-131-106(117)118)63-90(147)83(30-21-50-134-109(123)124)137-100(154)71(3)26-17-46-130-105(115)116/h11,13-14,34-35,38-45,60,66,71,75-78,83-86,93H,10,12,15-33,36-37,46-59,61-65,67-69H2,1-9H3,(H35-,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,150,153,154,155,156,157,159,160,161)/p+1/b141-72-/t71-,75+,76+,77+,78-,83-,84-,85-,86-,93?/m1/s1
• InChIKey: NTFATQIRFWWAPT-KYLOKNQJSA-O
• XLogP: 3.49
• TPSA: 871.59 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 30
• Rotatable Bonds: 83
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.00
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	30

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)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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 172957554) is (2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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](NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[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(=O)CCCOCC(=O)C[C@@H](Cc1ccc(/C(C)=N\OCCCC(=O)OCCOC)cc1)C(N)=O.

What is the InChIKey of (2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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 NTFATQIRFWWAPT-KYLOKNQJSA-O. The full InChI is InChI=1S/C113H177N31O21S2/c1-10-142-87-44-38-70(2)60-81(87)112(5,6)94(142)34-13-11-14-35-95-113(7,8)82-66-80(167(159,160)161)43-45-88(82)143(95)54-16-12-15-36-96(150)129-53-55-144-97(151)67-93(104(144)158)166-69-86(89(146)33-24-56-163-68-79(145)62-78(99(114)153)61-73-39-41-74(42-40-73)72(4)141-165-57-25-37-98(152)164-59-58-162-9)140-103(157)77(29-20-49-133-108(121)122)65-92(149)85(32-23-52-136-111(127)128)139-102(156)76(28-19-48-132-107(119)120)64-91(148)84(31-22-51-135-110(125)126)138-101(155)75(27-18-47-131-106(117)118)63-90(147)83(30-21-50-134-109(123)124)137-100(154)71(3)26-17-46-130-105(115)116/h11,13-14,34-35,38-45,60,66,71,75-78,83-86,93H,10,12,15-33,36-37,46-59,61-65,67-69H2,1-9H3,(H35-,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,150,153,154,155,156,157,159,160,161)/p+1/b141-72-/t71-,75+,76+,77+,78-,83-,84-,85-,86-,93?/m1/s1.

What are the key properties of (2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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 2371.00 g/mol, XLogP of 3.49, 83 rotatable bonds, 28 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]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 172957554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).