2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid

C59H57N5O13S — CID 136600668

About 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid

2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid (PubChem CID 136600668) has the molecular formula C59H57N5O13S and a molecular weight of 1076.19 g/mol. Its IUPAC name is 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid
• PubChem CID: 136600668
• Molecular Formula: C59H57N5O13S
• Molecular Weight: 1076.19 g/mol
• Exact Mass: 1075.37
• IUPAC Name: 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid
• SMILES: Cc1c(C(N)=O)c(O)n(-c2ccccc2C(=O)O)c(=O)c1/N=N/c1ccc(OCCOc2cc(C(C)C)c(O)c3ccccc23)cc1.Cc1ccc(OCCCNC(=O)c2cc(SCC(=O)O)c3ccccc3c2O)c(C)c1
• InChI: InChI=1S/C35H32N4O8.C24H25NO5S/c1-19(2)26-18-28(23-8-4-5-9-24(23)31(26)40)47-17-16-46-22-14-12-21(13-15-22)37-38-30-20(3)29(32(36)41)33(42)39(34(30)43)27-11-7-6-10-25(27)35(44)45;1-15-8-9-20(16(2)12-15)30-11-5-10-25-24(29)19-13-21(31-14-22(26)27)17-6-3-4-7-18(17)23(19)28/h4-15,18-19,40,42H,16-17H2,1-3H3,(H2,36,41)(H,44,45);3-4,6-9,12-13,28H,5,10-11,14H2,1-2H3,(H,25,29)(H,26,27)/b38-37+
• InChIKey: BWVWMIMCYQGXNG-SPWUYRNJSA-N
• XLogP: 11.04
• TPSA: 281.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1076.19
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid?

The IUPAC name of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid (CID 136600668) is 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid?

The canonical SMILES for 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid is Cc1c(C(N)=O)c(O)n(-c2ccccc2C(=O)O)c(=O)c1/N=N/c1ccc(OCCOc2cc(C(C)C)c(O)c3ccccc23)cc1.Cc1ccc(OCCCNC(=O)c2cc(SCC(=O)O)c3ccccc3c2O)c(C)c1.

What is the InChIKey of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid?

The InChIKey is BWVWMIMCYQGXNG-SPWUYRNJSA-N. The full InChI is InChI=1S/C35H32N4O8.C24H25NO5S/c1-19(2)26-18-28(23-8-4-5-9-24(23)31(26)40)47-17-16-46-22-14-12-21(13-15-22)37-38-30-20(3)29(32(36)41)33(42)39(34(30)43)27-11-7-6-10-25(27)35(44)45;1-15-8-9-20(16(2)12-15)30-11-5-10-25-24(29)19-13-21(31-14-22(26)27)17-6-3-4-7-18(17)23(19)28/h4-15,18-19,40,42H,16-17H2,1-3H3,(H2,36,41)(H,44,45);3-4,6-9,12-13,28H,5,10-11,14H2,1-2H3,(H,25,29)(H,26,27)/b38-37+;.

What are the key properties of 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid?

2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid has a molecular weight of 1076.19 g/mol, XLogP of 11.04, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-propan-2-ylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;2-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylacetic acid is sourced from PubChem (CID 136600668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).