(2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C64H96N9O19S3+ — CID 126661928

About (2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 126661928) has the molecular formula C64H96N9O19S3+ and a molecular weight of 1391.72 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-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-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 126661928
• Molecular Formula: C64H96N9O19S3+
• Molecular Weight: 1391.72 g/mol
• Exact Mass: 1390.60
• IUPAC Name: (2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)COCCOCCNC(=O)[C@H](CO)NC(=O)COCCOCCNC(=O)CCCC[C@@H]3SCC4NC(=O)NC43)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C64H95N9O19S3/c1-6-72-51-22-20-45(94(81,82)83)39-47(51)63(2,3)54(72)16-9-7-10-17-55-64(4,5)48-40-46(95(84,85)86)21-23-52(48)73(55)28-14-8-11-18-56(75)65-24-29-87-33-34-88-31-26-67-58(77)42-91-37-35-90-32-27-68-61(79)49(41-74)69-59(78)43-92-38-36-89-30-25-66-57(76)19-13-12-15-53-60-50(44-93-53)70-62(80)71-60/h7,9-10,16-17,20-23,39-40,49-50,53,60,74H,6,8,11-15,18-19,24-38,41-44H2,1-5H3,(H8-,65,66,67,68,69,70,71,75,76,77,78,79,80,81,82,83,84,85,86)/p+1/t49-,50?,53-,60?/m0/s1
• InChIKey: QNUXZZISXZCAAY-BWGRYPBRSA-O
• XLogP: 2.70
• TPSA: 377.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.72
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-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-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 126661928) is (2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-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-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-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-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCCNC(=O)COCCOCCNC(=O)[C@H](CO)NC(=O)COCCOCCNC(=O)CCCC[C@@H]3SCC4NC(=O)NC43)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is QNUXZZISXZCAAY-BWGRYPBRSA-O. The full InChI is InChI=1S/C64H95N9O19S3/c1-6-72-51-22-20-45(94(81,82)83)39-47(51)63(2,3)54(72)16-9-7-10-17-55-64(4,5)48-40-46(95(84,85)86)21-23-52(48)73(55)28-14-8-11-18-56(75)65-24-29-87-33-34-88-31-26-67-58(77)42-91-37-35-90-32-27-68-61(79)49(41-74)69-59(78)43-92-38-36-89-30-25-66-57(76)19-13-12-15-53-60-50(44-93-53)70-62(80)71-60/h7,9-10,16-17,20-23,39-40,49-50,53,60,74H,6,8,11-15,18-19,24-38,41-44H2,1-5H3,(H8-,65,66,67,68,69,70,71,75,76,77,78,79,80,81,82,83,84,85,86)/p+1/t49-,50?,53-,60?/m0/s1.

What are the key properties of (2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1391.72 g/mol, XLogP of 2.70, 45 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[2-[2-[2-[[(2S)-3-hydroxy-2-[[2-[2-[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 126661928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).