2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid

C34H33F2N3O10S2 — CID 153301239

IUPAC2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCNC(=O)c1ccc(SC2=C(Sc3ccc(C(=O)NC)cc3)C(=O)N(c3cc(F)c(OCCOCCOCCOCC(=O)O)c(F)c3)C2=O)cc1
InChIInChI=1S/C34H33F2N3O10S2/c1-37-31(42)20-3-7-23(8-4-20)50-29-30(51-24-9-5-21(6-10-24)32(43)38-2)34(45)39(33(29)44)22-17-25(35)28(26(36)18-22)49-16-15-47-12-11-46-13-14-48-19-27(40)41/h3-10,17-18H,11-16,19H2,1-2H3,(H,37,42)(H,38,43)(H,40,41)
InChIKeyKYGWHVDZQQMSLG-UHFFFAOYSA-N
MW745.78 g/mol
LogP3.87
Rot. Bonds19

About 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 153301239) has the molecular formula C34H33F2N3O10S2 and a molecular weight of 745.78 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID153301239
Molecular FormulaC34H33F2N3O10S2
Molecular Weight745.78 g/mol
Exact Mass745.16
IUPAC Name2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCNC(=O)c1ccc(SC2=C(Sc3ccc(C(=O)NC)cc3)C(=O)N(c3cc(F)c(OCCOCCOCCOCC(=O)O)c(F)c3)C2=O)cc1
InChIInChI=1S/C34H33F2N3O10S2/c1-37-31(42)20-3-7-23(8-4-20)50-29-30(51-24-9-5-21(6-10-24)32(43)38-2)34(45)39(33(29)44)22-17-25(35)28(26(36)18-22)49-16-15-47-12-11-46-13-14-48-19-27(40)41/h3-10,17-18H,11-16,19H2,1-2H3,(H,37,42)(H,38,43)(H,40,41)
InChIKeyKYGWHVDZQQMSLG-UHFFFAOYSA-N
XLogP3.87
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.78
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 153301239) is 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid is CNC(=O)c1ccc(SC2=C(Sc3ccc(C(=O)NC)cc3)C(=O)N(c3cc(F)c(OCCOCCOCCOCC(=O)O)c(F)c3)C2=O)cc1.
What is the InChIKey of 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is KYGWHVDZQQMSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O10S2/c1-37-31(42)20-3-7-23(8-4-20)50-29-30(51-24-9-5-21(6-10-24)32(43)38-2)34(45)39(33(29)44)22-17-25(35)28(26(36)18-22)49-16-15-47-12-11-46-13-14-48-19-27(40)41/h3-10,17-18H,11-16,19H2,1-2H3,(H,37,42)(H,38,43)(H,40,41).
What are the key properties of 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 745.78 g/mol, XLogP of 3.87, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[3,4-bis[[4-(methylcarbamoyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 153301239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).