(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid

C68H98N11O20S3+ — CID 58661366

About (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid (PubChem CID 58661366) has the molecular formula C68H98N11O20S3+ and a molecular weight of 1485.79 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-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid
• PubChem CID: 58661366
• Molecular Formula: C68H98N11O20S3+
• Molecular Weight: 1485.79 g/mol
• Exact Mass: 1484.61
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid
• 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)NC(C)c3cc(OC)c(OCCCC(=O)NCCOCCOCC(=O)NCCOC)cc3[N+](=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C68H97N11O20S3/c1-9-77-53-26-24-46(101(89,90)91)37-49(53)67(3,4)58(77)20-12-10-13-21-59-68(5,6)50-38-47(102(92,93)94)25-27-54(50)78(59)31-17-11-14-22-60(80)70-28-16-15-19-52(76-63(83)42-73-65(85)51(69)44-100)66(86)74-41-62(82)75-45(2)48-39-56(96-8)57(40-55(48)79(87)88)99-32-18-23-61(81)71-30-34-97-35-36-98-43-64(84)72-29-33-95-7/h10,12-13,20-21,24-27,37-40,45,51-52H,9,11,14-19,22-23,28-36,41-44,69H2,1-8H3,(H9-,70,71,72,73,74,75,76,80,81,82,83,84,85,86,89,90,91,92,93,94,100)/p+1/t45?,51-,52-/m0/s1
• InChIKey: XKTYYFWFOBMKED-HCVCHNCKSA-O
• XLogP: 4.06
• TPSA: 434.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.79
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid (CID 58661366) is (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid.

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-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid 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)NC(C)c3cc(OC)c(OCCCC(=O)NCCOCCOCC(=O)NCCOC)cc3[N+](=O)[O-])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-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid?

The InChIKey is XKTYYFWFOBMKED-HCVCHNCKSA-O. The full InChI is InChI=1S/C68H97N11O20S3/c1-9-77-53-26-24-46(101(89,90)91)37-49(53)67(3,4)58(77)20-12-10-13-21-59-68(5,6)50-38-47(102(92,93)94)25-27-54(50)78(59)31-17-11-14-22-60(80)70-28-16-15-19-52(76-63(83)42-73-65(85)51(69)44-100)66(86)74-41-62(82)75-45(2)48-39-56(96-8)57(40-55(48)79(87)88)99-32-18-23-61(81)71-30-34-97-35-36-98-43-64(84)72-29-33-95-7/h10,12-13,20-21,24-27,37-40,45,51-52H,9,11,14-19,22-23,28-36,41-44,69H2,1-8H3,(H9-,70,71,72,73,74,75,76,80,81,82,83,84,85,86,89,90,91,92,93,94,100)/p+1/t45?,51-,52-/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-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid has a molecular weight of 1485.79 g/mol, XLogP of 4.06, 45 rotatable bonds, 11 hydrogen bond donors, and 21 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-[1-[5-methoxy-4-[4-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-2-nitrophenyl]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-sulfonic acid is sourced from PubChem (CID 58661366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).