4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid

C30H33F2N7O8S — CID 21351234

IUPAC4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid
SMILESCC(=O)Nc1cc(N(CCCC(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(F)cc(S(=O)(=O)O)cc1F
InChIInChI=1S/C30H33F2N7O8S/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47)/b36-35+
InChIKeyTZXKWXRRYQKQMP-ULDVOPSXSA-N
MW689.70 g/mol
LogP5.48
Rot. Bonds14

About 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid

4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid (PubChem CID 21351234) has the molecular formula C30H33F2N7O8S and a molecular weight of 689.70 g/mol. Its IUPAC name is 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid
PubChem CID21351234
Molecular FormulaC30H33F2N7O8S
Molecular Weight689.70 g/mol
Exact Mass689.21
IUPAC Name4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid
SMILESCC(=O)Nc1cc(N(CCCC(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(F)cc(S(=O)(=O)O)cc1F
InChIInChI=1S/C30H33F2N7O8S/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47)/b36-35+
InChIKeyTZXKWXRRYQKQMP-ULDVOPSXSA-N
XLogP5.48
TPSA227.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.70
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid?
The IUPAC name of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid (CID 21351234) is 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid.
What is the SMILES notation for 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid?
The canonical SMILES for 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid is CC(=O)Nc1cc(N(CCCC(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(F)cc(S(=O)(=O)O)cc1F.
What is the InChIKey of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid?
The InChIKey is TZXKWXRRYQKQMP-ULDVOPSXSA-N. The full InChI is InChI=1S/C30H33F2N7O8S/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47)/b36-35+.
What are the key properties of 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid?
4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid has a molecular weight of 689.70 g/mol, XLogP of 5.48, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxypropyl)anilino]butanoic acid is sourced from PubChem (CID 21351234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).