2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid

C60H61F4NO9S3 — CID 159816635

IUPAC2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CCC(CC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2C2=c3cc/c(=C\c4c(C(C)C)cccc4C(C)C)cc3Oc3cc(Cc4c(C(C)C)cccc4C(C)C)ccc32)c(F)c1F)C(=O)O
InChIInChI=1S/C60H61F4NO9S3/c1-10-15-39(60(67)68)32-52(66)73-26-27-75-58-54(61)56(63)59(57(64)55(58)62)77(71,72)65-76(69,70)51-21-12-11-16-46(51)53-44-24-22-37(28-47-40(33(2)3)17-13-18-41(47)34(4)5)30-49(44)74-50-31-38(23-25-45(50)53)29-48-42(35(6)7)19-14-20-43(48)36(8)9/h10-14,16-25,28,30-31,33-36,39,65H,1,15,26-27,29,32H2,2-9H3,(H,67,68)/b37-28+
InChIKeyNFYPMONSPJOUGJ-PNFNHJRFSA-N
MW1112.34 g/mol
LogP12.48
Rot. Bonds21

About 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid

2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid (PubChem CID 159816635) has the molecular formula C60H61F4NO9S3 and a molecular weight of 1112.34 g/mol. Its IUPAC name is 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid
PubChem CID159816635
Molecular FormulaC60H61F4NO9S3
Molecular Weight1112.34 g/mol
Exact Mass1111.34
IUPAC Name2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CCC(CC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2C2=c3cc/c(=C\c4c(C(C)C)cccc4C(C)C)cc3Oc3cc(Cc4c(C(C)C)cccc4C(C)C)ccc32)c(F)c1F)C(=O)O
InChIInChI=1S/C60H61F4NO9S3/c1-10-15-39(60(67)68)32-52(66)73-26-27-75-58-54(61)56(63)59(57(64)55(58)62)77(71,72)65-76(69,70)51-21-12-11-16-46(51)53-44-24-22-37(28-47-40(33(2)3)17-13-18-41(47)34(4)5)30-49(44)74-50-31-38(23-25-45(50)53)29-48-42(35(6)7)19-14-20-43(48)36(8)9/h10-14,16-25,28,30-31,33-36,39,65H,1,15,26-27,29,32H2,2-9H3,(H,67,68)/b37-28+
InChIKeyNFYPMONSPJOUGJ-PNFNHJRFSA-N
XLogP12.48
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.34
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid?
The IUPAC name of 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid (CID 159816635) is 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid.
What is the SMILES notation for 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid?
The canonical SMILES for 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid is C=CCC(CC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2C2=c3cc/c(=C\c4c(C(C)C)cccc4C(C)C)cc3Oc3cc(Cc4c(C(C)C)cccc4C(C)C)ccc32)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid?
The InChIKey is NFYPMONSPJOUGJ-PNFNHJRFSA-N. The full InChI is InChI=1S/C60H61F4NO9S3/c1-10-15-39(60(67)68)32-52(66)73-26-27-75-58-54(61)56(63)59(57(64)55(58)62)77(71,72)65-76(69,70)51-21-12-11-16-46(51)53-44-24-22-37(28-47-40(33(2)3)17-13-18-41(47)34(4)5)30-49(44)74-50-31-38(23-25-45(50)53)29-48-42(35(6)7)19-14-20-43(48)36(8)9/h10-14,16-25,28,30-31,33-36,39,65H,1,15,26-27,29,32H2,2-9H3,(H,67,68)/b37-28+.
What are the key properties of 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid?
2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid has a molecular weight of 1112.34 g/mol, XLogP of 12.48, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethoxy]-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 159816635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).