(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C59H88N10O17S3 — CID 58661351

About (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 58661351) has the molecular formula C59H88N10O17S3 and a molecular weight of 1305.61 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 58661351
• Molecular Formula: C59H88N10O17S3
• Molecular Weight: 1305.61 g/mol
• Exact Mass: 1304.55
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C59H88N10O17S3/c1-7-68-47-22-20-41(88(77,78)79)34-43(47)58(2,3)49(68)17-10-8-11-18-50-59(4,5)44-35-42(89(80,81)82)21-23-48(44)69(50)27-15-9-12-19-51(70)62-24-14-13-16-46(67-53(72)37-65-56(75)45(60)40-87)57(76)66-36-52(71)63-25-28-83-31-33-86-39-55(74)64-26-29-84-30-32-85-38-54(73)61-6/h8,10-11,17-18,20-23,34-35,45-46H,7,9,12-16,19,24-33,36-40,60H2,1-6H3,(H9-,61,62,63,64,65,66,67,70,71,72,73,74,75,76,77,78,79,80,81,82,87)/t45-,46-/m0/s1
• InChIKey: QNHDTVZEGOEJTC-ZYBCLOSLSA-N
• XLogP: 0.89
• TPSA: 384.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.61
LogP ≤ 5	0.89
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 58661351) is (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is QNHDTVZEGOEJTC-ZYBCLOSLSA-N. The full InChI is InChI=1S/C59H88N10O17S3/c1-7-68-47-22-20-41(88(77,78)79)34-43(47)58(2,3)49(68)17-10-8-11-18-50-59(4,5)44-35-42(89(80,81)82)21-23-48(44)69(50)27-15-9-12-19-51(70)62-24-14-13-16-46(67-53(72)37-65-56(75)45(60)40-87)57(76)66-36-52(71)63-25-28-83-31-33-86-39-55(74)64-26-29-84-30-32-85-38-54(73)61-6/h8,10-11,17-18,20-23,34-35,45-46H,7,9,12-16,19,24-33,36-40,60H2,1-6H3,(H9-,61,62,63,64,65,66,67,70,71,72,73,74,75,76,77,78,79,80,81,82,87)/t45-,46-/m0/s1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 1305.61 g/mol, XLogP of 0.89, 41 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 58661351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).