2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid

C46H61N4O13S2+ — CID 59875400

About 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid

2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid (PubChem CID 59875400) has the molecular formula C46H61N4O13S2+ and a molecular weight of 942.14 g/mol. Its IUPAC name is 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid
• PubChem CID: 59875400
• Molecular Formula: C46H61N4O13S2+
• Molecular Weight: 942.14 g/mol
• Exact Mass: 941.37
• IUPAC Name: 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)O)c3ccc(CC(=O)NC(CCOO)C(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)O)c2ccc(CC(=O)NC(O)CC(=O)O)cc21
• InChI: InChI=1S/C46H60N4O13S2/c1-45(2)33-26-31(28-40(51)47-35(44(56)57)20-23-63-58)16-18-36(33)49(21-10-12-24-64(59)60)38(45)14-8-6-5-7-9-15-39-46(3,4)34-27-32(29-41(52)48-42(53)30-43(54)55)17-19-37(34)50(39)22-11-13-25-65(61)62/h5-9,14-19,26-27,35,42,53H,10-13,20-25,28-30H2,1-4H3,(H6-,47,48,51,52,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: FGBYUVAZRNMPEI-UHFFFAOYSA-O
• XLogP: 4.86
• TPSA: 263.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.14
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid?

The IUPAC name of 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid (CID 59875400) is 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid.

What is the SMILES notation for 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid?

The canonical SMILES for 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid is CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)O)c3ccc(CC(=O)NC(CCOO)C(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)O)c2ccc(CC(=O)NC(O)CC(=O)O)cc21.

What is the InChIKey of 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid?

The InChIKey is FGBYUVAZRNMPEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H60N4O13S2/c1-45(2)33-26-31(28-40(51)47-35(44(56)57)20-23-63-58)16-18-36(33)49(21-10-12-24-64(59)60)38(45)14-8-6-5-7-9-15-39-46(3,4)34-27-32(29-41(52)48-42(53)30-43(54)55)17-19-37(34)50(39)22-11-13-25-65(61)62/h5-9,14-19,26-27,35,42,53H,10-13,20-25,28-30H2,1-4H3,(H6-,47,48,51,52,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid?

2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid has a molecular weight of 942.14 g/mol, XLogP of 4.86, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid is sourced from PubChem (CID 59875400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).