[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate

C30H38N4O6S — CID 150896052

About [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate

[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate (PubChem CID 150896052) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate.

Molecular Properties

• Compound Name: [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate
• PubChem CID: 150896052
• Molecular Formula: C30H38N4O6S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.25
• IUPAC Name: [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate
• SMILES: CCC(CC)c1ccc(CC(NS(=O)(=O)c2cccnc2)c2cccc(N(OC(C)=O)C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C30H38N4O6S/c1-7-23(8-2)24-16-14-22(15-17-24)19-27(33-41(37,38)25-11-10-18-31-20-25)26-12-9-13-28(32-26)34(40-21(3)35)29(36)39-30(4,5)6/h9-18,20,23,27,33H,7-8,19H2,1-6H3
• InChIKey: KZAAAFFVJJYQQG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?

The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate (CID 150896052) is [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate.

What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?

The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate is CCC(CC)c1ccc(CC(NS(=O)(=O)c2cccnc2)c2cccc(N(OC(C)=O)C(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?

The InChIKey is KZAAAFFVJJYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-7-23(8-2)24-16-14-22(15-17-24)19-27(33-41(37,38)25-11-10-18-31-20-25)26-12-9-13-28(32-26)34(40-21(3)35)29(36)39-30(4,5)6/h9-18,20,23,27,33H,7-8,19H2,1-6H3.

What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate?

[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate has a molecular weight of 582.72 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate is sourced from PubChem (CID 150896052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).