(2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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

C77H89F3N5O17S4+ — CID 161370414

About (2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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 161370414) has the molecular formula C77H89F3N5O17S4+ and a molecular weight of 1541.84 g/mol. Its IUPAC name is (2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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: 161370414
• Molecular Formula: C77H89F3N5O17S4+
• Molecular Weight: 1541.84 g/mol
• Exact Mass: 1540.51
• IUPAC Name: (2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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)CCOCCOCCNC(=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/C77H88F3N5O17S4/c1-76(2)60-26-11-13-28-62(60)84(41-15-17-47-104(92,93)94)64(76)36-32-55-24-19-25-56(33-37-65-77(3,4)61-27-12-14-29-63(61)85(65)42-16-18-48-105(95,96)97)72(55)102-59-34-30-52(31-35-59)50-57(75(88)89)51-58(86)38-43-100-45-46-101-44-40-82-66(87)39-49-103(90,91)74-68(79)67(78)73(106(81,98)99)69(80)71(74)83-70(53-20-7-5-8-21-53)54-22-9-6-10-23-54/h5-14,20-23,26-37,57,70,83H,15-19,24-25,38-51H2,1-4H3,(H5-,81,82,87,88,89,92,93,94,95,96,97,98,99)/p+1/t57-/m1/s1
• InChIKey: URFWLKFECQXULY-ODEQYEIHSA-O
• XLogP: 11.95
• TPSA: 332.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.84
LogP ≤ 5	11.95
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 (2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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 161370414) is (2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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)CCOCCOCCNC(=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-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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 URFWLKFECQXULY-ODEQYEIHSA-O. The full InChI is InChI=1S/C77H88F3N5O17S4/c1-76(2)60-26-11-13-28-62(60)84(41-15-17-47-104(92,93)94)64(76)36-32-55-24-19-25-56(33-37-65-77(3,4)61-27-12-14-29-63(61)85(65)42-16-18-48-105(95,96)97)72(55)102-59-34-30-52(31-35-59)50-57(75(88)89)51-58(86)38-43-100-45-46-101-44-40-82-66(87)39-49-103(90,91)74-68(79)67(78)73(106(81,98)99)69(80)71(74)83-70(53-20-7-5-8-21-53)54-22-9-6-10-23-54/h5-14,20-23,26-37,57,70,83H,15-19,24-25,38-51H2,1-4H3,(H5-,81,82,87,88,89,92,93,94,95,96,97,98,99)/p+1/t57-/m1/s1.

What are the key properties of (2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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 1541.84 g/mol, XLogP of 11.95, 38 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]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 161370414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).