2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid

C36H47NO8S — CID 70579414

About 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid

2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid (PubChem CID 70579414) has the molecular formula C36H47NO8S and a molecular weight of 653.84 g/mol. Its IUPAC name is 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
• PubChem CID: 70579414
• Molecular Formula: C36H47NO8S
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.30
• IUPAC Name: 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OCCCSC(C(=O)O)C(=O)O)c3ccccc3c2O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C36H47NO8S/c1-7-35(3,4)23-15-16-28(27(21-23)36(5,6)8-2)44-18-11-17-37-32(39)26-22-29(24-13-9-10-14-25(24)30(26)38)45-19-12-20-46-31(33(40)41)34(42)43/h9-10,13-16,21-22,31,38H,7-8,11-12,17-20H2,1-6H3,(H,37,39)(H,40,41)(H,42,43)
• InChIKey: CZXWGOSQOSSGAC-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid?

The IUPAC name of 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid (CID 70579414) is 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid.

What is the SMILES notation for 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid?

The canonical SMILES for 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OCCCSC(C(=O)O)C(=O)O)c3ccccc3c2O)c(C(C)(C)CC)c1.

What is the InChIKey of 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid?

The InChIKey is CZXWGOSQOSSGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO8S/c1-7-35(3,4)23-15-16-28(27(21-23)36(5,6)8-2)44-18-11-17-37-32(39)26-22-29(24-13-9-10-14-25(24)30(26)38)45-19-12-20-46-31(33(40)41)34(42)43/h9-10,13-16,21-22,31,38H,7-8,11-12,17-20H2,1-6H3,(H,37,39)(H,40,41)(H,42,43).

What are the key properties of 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid?

2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid has a molecular weight of 653.84 g/mol, XLogP of 7.16, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid is sourced from PubChem (CID 70579414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).