tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C34H46N4O6S — CID 140597418

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

tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 140597418) has the molecular formula C34H46N4O6S and a molecular weight of 638.83 g/mol. Its IUPAC name is tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 140597418
• Molecular Formula: C34H46N4O6S
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.31
• IUPAC Name: tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CCC(CC)c1ccc(CC(N)(c2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccnc2)cc1
• InChI: InChI=1S/C34H46N4O6S/c1-9-25(10-2)26-18-16-24(17-19-26)21-34(35,45(41,42)27-13-12-20-36-22-27)28-14-11-15-29(37-28)38(31(40)44-33(6,7)8)23-30(39)43-32(3,4)5/h11-20,22,25H,9-10,21,23,35H2,1-8H3
• InChIKey: RZQNUEVYDCQDGK-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 141.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 140597418) is tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

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

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

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

The InChIKey is RZQNUEVYDCQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6S/c1-9-25(10-2)26-18-16-24(17-19-26)21-34(35,45(41,42)27-13-12-20-36-22-27)28-14-11-15-29(37-28)38(31(40)44-33(6,7)8)23-30(39)43-32(3,4)5/h11-20,22,25H,9-10,21,23,35H2,1-8H3.

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

tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 638.83 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 140597418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).