2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid

C41H56N2O8S — CID 123950060

About 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid

2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid (PubChem CID 123950060) has the molecular formula C41H56N2O8S and a molecular weight of 736.97 g/mol. Its IUPAC name is 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid
• PubChem CID: 123950060
• Molecular Formula: C41H56N2O8S
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.38
• IUPAC Name: 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid
• SMILES: COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)NCCCNC(=O)CC(C(=O)O)(C(CC(C)(C)C)c1ccccc1)C(C)(C)C(C)(C)C
• InChI: InChI=1S/C41H56N2O8S/c1-27-17-19-29(20-18-27)36(46)30-23-34(33(51-10)24-32(30)44)52(49,50)43-22-14-21-42-35(45)26-41(37(47)48,40(8,9)39(5,6)7)31(25-38(2,3)4)28-15-12-11-13-16-28/h11-13,15-20,23-24,31,43-44H,14,21-22,25-26H2,1-10H3,(H,42,45)(H,47,48)
• InChIKey: QXZNMBAWXVAJLL-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid?

The IUPAC name of 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid (CID 123950060) is 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid.

What is the SMILES notation for 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid?

The canonical SMILES for 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid is COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)NCCCNC(=O)CC(C(=O)O)(C(CC(C)(C)C)c1ccccc1)C(C)(C)C(C)(C)C.

What is the InChIKey of 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid?

The InChIKey is QXZNMBAWXVAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N2O8S/c1-27-17-19-29(20-18-27)36(46)30-23-34(33(51-10)24-32(30)44)52(49,50)43-22-14-21-42-35(45)26-41(37(47)48,40(8,9)39(5,6)7)31(25-38(2,3)4)28-15-12-11-13-16-28/h11-13,15-20,23-24,31,43-44H,14,21-22,25-26H2,1-10H3,(H,42,45)(H,47,48).

What are the key properties of 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid?

2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid has a molecular weight of 736.97 g/mol, XLogP of 7.48, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid is sourced from PubChem (CID 123950060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).