5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid

C28H30N6O7S2 — CID 90323434

IUPAC5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid
SMILESCCCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)NC(CCC(N)=S)C(=O)O
InChIInChI=1S/C28H30N6O7S2/c1-2-3-7-26(35)41-23-14-10-19(17-21(23)27(36)31-22(28(37)38)13-15-24(29)42)33-32-18-8-11-20(12-9-18)43(39,40)34-25-6-4-5-16-30-25/h4-6,8-12,14,16-17,22H,2-3,7,13,15H2,1H3,(H2,29,42)(H,30,34)(H,31,36)(H,37,38)/b33-32+
InChIKeyFUFCYFCULSOZCQ-ULIFNZDWSA-N
MW626.72 g/mol
LogP4.64
Rot. Bonds15

About 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid

5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid (PubChem CID 90323434) has the molecular formula C28H30N6O7S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid
PubChem CID90323434
Molecular FormulaC28H30N6O7S2
Molecular Weight626.72 g/mol
Exact Mass626.16
IUPAC Name5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid
SMILESCCCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)NC(CCC(N)=S)C(=O)O
InChIInChI=1S/C28H30N6O7S2/c1-2-3-7-26(35)41-23-14-10-19(17-21(23)27(36)31-22(28(37)38)13-15-24(29)42)33-32-18-8-11-20(12-9-18)43(39,40)34-25-6-4-5-16-30-25/h4-6,8-12,14,16-17,22H,2-3,7,13,15H2,1H3,(H2,29,42)(H,30,34)(H,31,36)(H,37,38)/b33-32+
InChIKeyFUFCYFCULSOZCQ-ULIFNZDWSA-N
XLogP4.64
TPSA202.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.72
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid?
The IUPAC name of 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid (CID 90323434) is 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid?
The canonical SMILES for 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid is CCCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)NC(CCC(N)=S)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid?
The InChIKey is FUFCYFCULSOZCQ-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H30N6O7S2/c1-2-3-7-26(35)41-23-14-10-19(17-21(23)27(36)31-22(28(37)38)13-15-24(29)42)33-32-18-8-11-20(12-9-18)43(39,40)34-25-6-4-5-16-30-25/h4-6,8-12,14,16-17,22H,2-3,7,13,15H2,1H3,(H2,29,42)(H,30,34)(H,31,36)(H,37,38)/b33-32+.
What are the key properties of 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid?
5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid has a molecular weight of 626.72 g/mol, XLogP of 4.64, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid is sourced from PubChem (CID 90323434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).