(2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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

C124H163N17O20S2+2 — CID 157352736

About (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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 157352736) has the molecular formula C124H163N17O20S2+2 and a molecular weight of 2275.90 g/mol. Its IUPAC name is (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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: 157352736
• Molecular Formula: C124H163N17O20S2+2
• Molecular Weight: 2275.90 g/mol
• Exact Mass: 2274.17
• IUPAC Name: (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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)CNC(=O)CCC(=O)CCCCCNC(=O)C1CCN(Cc2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)CC1)C(=O)N[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)NCCOCCOCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NCCOCCOC)C1=O)C(N)=O
• InChI: InChI=1S/C124H161N17O20S2/c1-8-137-104-50-43-84(2)74-98(104)123(3,4)109(137)39-14-9-15-40-110-124(5,6)99-78-94(163(154,155)156)47-51-105(99)140(110)62-27-11-16-41-111(144)128-57-26-24-36-100(120(152)131-61-69-159-72-73-160-82-114(147)134-101(117(125)149)83-162-108-79-115(148)141(121(108)153)63-28-12-17-42-112(145)129-60-68-158-71-70-157-7)135-119(151)88(33-29-59-132-122(126)127)75-93(143)80-133-113(146)52-46-92(142)34-13-10-25-58-130-118(150)87-53-64-136(65-54-87)81-89-32-18-21-35-95(89)116-96-48-44-90(138-66-55-85-30-19-22-37-102(85)138)76-106(96)161-107-77-91(45-49-97(107)116)139-67-56-86-31-20-23-38-103(86)139/h9,14-15,18-23,30-32,35,37-40,43-45,47-51,74,76-78,87-88,100-101,108H,8,10-13,16-17,24-29,33-34,36,41-42,46,52-73,75,79-83H2,1-7H3,(H12-2,125,126,127,128,129,130,131,132,133,134,135,144,145,146,147,149,150,151,152,154,155,156)/p+2/t88-,100+,101+,108?/m1/s1
• InChIKey: BHSNEIMHKLCVLZ-DAWGJFERSA-P
• XLogP: 12.85
• TPSA: 500.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 66
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.90
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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 157352736) is (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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)CNC(=O)CCC(=O)CCCCCNC(=O)C1CCN(Cc2ccccc2-c2c3cc/c(=[N+]4/CCc5ccccc54)cc-3oc3cc(N4CCc5ccccc54)ccc23)CC1)C(=O)N[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)NCCOCCOCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NCCOCCOC)C1=O)C(N)=O.

What is the InChIKey of (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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 BHSNEIMHKLCVLZ-DAWGJFERSA-P. The full InChI is InChI=1S/C124H161N17O20S2/c1-8-137-104-50-43-84(2)74-98(104)123(3,4)109(137)39-14-9-15-40-110-124(5,6)99-78-94(163(154,155)156)47-51-105(99)140(110)62-27-11-16-41-111(144)128-57-26-24-36-100(120(152)131-61-69-159-72-73-160-82-114(147)134-101(117(125)149)83-162-108-79-115(148)141(121(108)153)63-28-12-17-42-112(145)129-60-68-158-71-70-157-7)135-119(151)88(33-29-59-132-122(126)127)75-93(143)80-133-113(146)52-46-92(142)34-13-10-25-58-130-118(150)87-53-64-136(65-54-87)81-89-32-18-21-35-95(89)116-96-48-44-90(138-66-55-85-30-19-22-37-102(85)138)76-106(96)161-107-77-91(45-49-97(107)116)139-67-56-86-31-20-23-38-103(86)139/h9,14-15,18-23,30-32,35,37-40,43-45,47-51,74,76-78,87-88,100-101,108H,8,10-13,16-17,24-29,33-34,36,41-42,46,52-73,75,79-83H2,1-7H3,(H12-2,125,126,127,128,129,130,131,132,133,134,135,144,145,146,147,149,150,151,152,154,155,156)/p+2/t88-,100+,101+,108?/m1/s1.

What are the key properties of (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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 2275.90 g/mol, XLogP of 12.85, 66 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2R)-2-(3-carbamimidamidopropyl)-5-[[9-[[1-[[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]methyl]piperidine-4-carbonyl]amino]-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxohexyl]amino]-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 157352736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).