2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C33H36N4O7S — CID 118689988

About 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 118689988) has the molecular formula C33H36N4O7S and a molecular weight of 632.74 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 118689988
• Molecular Formula: C33H36N4O7S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.23
• IUPAC Name: 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CCOc1cccc(-c2ccc(CN(Cc3cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3cccnc3)cc2)c1
• InChI: InChI=1S/C33H36N4O7S/c1-5-43-28-11-6-9-26(19-28)25-16-14-24(15-17-25)21-36(45(41,42)29-12-8-18-34-20-29)22-27-10-7-13-30(35-27)37(23-31(38)39)32(40)44-33(2,3)4/h6-20H,5,21-23H2,1-4H3,(H,38,39)
• InChIKey: NWSDETUAHHKSCX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 139.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 118689988) is 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3cccnc3)cc2)c1.

What is the InChIKey of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is NWSDETUAHHKSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7S/c1-5-43-28-11-6-9-26(19-28)25-16-14-24(15-17-25)21-36(45(41,42)29-12-8-18-34-20-29)22-27-10-7-13-30(35-27)37(23-31(38)39)32(40)44-33(2,3)4/h6-20H,5,21-23H2,1-4H3,(H,38,39).

What are the key properties of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 632.74 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 118689988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).