2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H34N2O6S — CID 134526396

About 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134526396) has the molecular formula C32H34N2O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134526396
• Molecular Formula: C32H34N2O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.21
• IUPAC Name: 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(NS(=O)(=O)CC2=C(C#N)C=CC#CC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C32H34N2O6S/c1-20-16-26(34-41(37,38)19-25-11-8-6-7-10-24(25)18-33)21(2)29(30(31(35)36)40-32(3,4)5)28(20)23-13-14-27-22(17-23)12-9-15-39-27/h7,10,13-14,16-17,30,34H,9,11-12,15,19H2,1-5H3,(H,35,36)
• InChIKey: NHNNPOHZAJMCAI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 125.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134526396) is 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(=O)(=O)CC2=C(C#N)C=CC#CC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is NHNNPOHZAJMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6S/c1-20-16-26(34-41(37,38)19-25-11-8-6-7-10-24(25)18-33)21(2)29(30(31(35)36)40-32(3,4)5)28(20)23-13-14-27-22(17-23)12-9-15-39-27/h7,10,13-14,16-17,30,34H,9,11-12,15,19H2,1-5H3,(H,35,36).

What are the key properties of 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 574.70 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-cyanocyclohepta-1,3-dien-5-yn-1-yl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134526396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).