(2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid

C75H85F3N5O16S4+ — CID 158368698

About (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid

(2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid (PubChem CID 158368698) has the molecular formula C75H85F3N5O16S4+ and a molecular weight of 1497.79 g/mol. Its IUPAC name is (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid
• PubChem CID: 158368698
• Molecular Formula: C75H85F3N5O16S4+
• Molecular Weight: 1497.79 g/mol
• Exact Mass: 1496.48
• IUPAC Name: (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)CCOCCNC(=O)CCS(=O)(=O)c3c(F)c(F)c(S(N)(=O)=O)c(F)c3NC(c3ccccc3)c3ccccc3)C(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C75H84F3N5O16S4/c1-74(2)58-26-11-13-28-60(58)82(41-15-17-45-101(90,91)92)62(74)36-32-53-24-19-25-54(33-37-63-75(3,4)59-27-12-14-29-61(59)83(63)42-16-18-46-102(93,94)95)70(53)99-57-34-30-50(31-35-57)48-55(73(86)87)49-56(84)38-43-98-44-40-80-64(85)39-47-100(88,89)72-66(77)65(76)71(103(79,96)97)67(78)69(72)81-68(51-20-7-5-8-21-51)52-22-9-6-10-23-52/h5-14,20-23,26-37,55,68,81H,15-19,24-25,38-49H2,1-4H3,(H5-,79,80,85,86,87,90,91,92,93,94,95,96,97)/p+1/t55-/m1/s1
• InChIKey: GRZSUJYIWMLRIR-KZRJWCEASA-O
• XLogP: 11.94
• TPSA: 323.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.79
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid?

The IUPAC name of (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid (CID 158368698) is (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid.

What is the SMILES notation for (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid?

The canonical SMILES for (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)CCOCCNC(=O)CCS(=O)(=O)c3c(F)c(F)c(S(N)(=O)=O)c(F)c3NC(c3ccccc3)c3ccccc3)C(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid?

The InChIKey is GRZSUJYIWMLRIR-KZRJWCEASA-O. The full InChI is InChI=1S/C75H84F3N5O16S4/c1-74(2)58-26-11-13-28-60(58)82(41-15-17-45-101(90,91)92)62(74)36-32-53-24-19-25-54(33-37-63-75(3,4)59-27-12-14-29-61(59)83(63)42-16-18-46-102(93,94)95)70(53)99-57-34-30-50(31-35-57)48-55(73(86)87)49-56(84)38-43-98-44-40-80-64(85)39-47-100(88,89)72-66(77)65(76)71(103(79,96)97)67(78)69(72)81-68(51-20-7-5-8-21-51)52-22-9-6-10-23-52/h5-14,20-23,26-37,55,68,81H,15-19,24-25,38-49H2,1-4H3,(H5-,79,80,85,86,87,90,91,92,93,94,95,96,97)/p+1/t55-/m1/s1.

What are the key properties of (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid?

(2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid has a molecular weight of 1497.79 g/mol, XLogP of 11.94, 35 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid is sourced from PubChem (CID 158368698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).