(2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid

C73H95F3N5O17S4+ — CID 158377104

About (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid

(2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid (PubChem CID 158377104) has the molecular formula C73H95F3N5O17S4+ and a molecular weight of 1499.84 g/mol. Its IUPAC name is (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
• PubChem CID: 158377104
• Molecular Formula: C73H95F3N5O17S4+
• Molecular Weight: 1499.84 g/mol
• Exact Mass: 1498.56
• IUPAC Name: (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CCOCCOCCCC(=O)CCCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C73H94F3N5O17S4/c1-72(2)56-27-10-12-29-59(56)80(40-14-16-47-100(88,89)90)61(72)37-33-51-21-18-22-52(34-38-62-73(3,4)57-28-11-13-30-60(57)81(62)41-15-17-48-101(91,92)93)68(51)98-55-35-31-50(32-36-55)49-58(71(84)85)79-63(83)39-43-97-45-44-96-42-19-25-54(82)26-20-46-99(86,87)70-65(75)64(74)69(102(77,94)95)66(76)67(70)78-53-23-8-6-5-7-9-24-53/h10-13,27-38,53,58,78H,5-9,14-26,39-49H2,1-4H3,(H5-,77,79,83,84,85,88,89,90,91,92,93,94,95)/p+1/t58-/m0/s1
• InChIKey: QQVRVGVNVQUMNP-XKJQNMSGSA-O
• XLogP: 11.81
• TPSA: 332.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.84
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid (CID 158377104) is (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CCOCCOCCCC(=O)CCCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The InChIKey is QQVRVGVNVQUMNP-XKJQNMSGSA-O. The full InChI is InChI=1S/C73H94F3N5O17S4/c1-72(2)56-27-10-12-29-59(56)80(40-14-16-47-100(88,89)90)61(72)37-33-51-21-18-22-52(34-38-62-73(3,4)57-28-11-13-30-60(57)81(62)41-15-17-48-101(91,92)93)68(51)98-55-35-31-50(32-36-55)49-58(71(84)85)79-63(83)39-43-97-45-44-96-42-19-25-54(82)26-20-46-99(86,87)70-65(75)64(74)69(102(77,94)95)66(76)67(70)78-53-23-8-6-5-7-9-24-53/h10-13,27-38,53,58,78H,5-9,14-26,39-49H2,1-4H3,(H5-,77,79,83,84,85,88,89,90,91,92,93,94,95)/p+1/t58-/m0/s1.

What are the key properties of (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

(2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid has a molecular weight of 1499.84 g/mol, XLogP of 11.81, 37 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 158377104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).