tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C38H45N3O7S — CID 131746340

About tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 131746340) has the molecular formula C38H45N3O7S and a molecular weight of 687.86 g/mol. Its IUPAC name is tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 131746340
• Molecular Formula: C38H45N3O7S
• Molecular Weight: 687.86 g/mol
• Exact Mass: 687.30
• IUPAC Name: tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CCOc1cccc(-c2ccc(CNC(c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C38H45N3O7S/c1-8-46-30-15-12-14-29(24-30)28-22-20-27(21-23-28)25-39-35(49(44,45)31-16-10-9-11-17-31)32-18-13-19-33(40-32)41(36(43)48-38(5,6)7)26-34(42)47-37(2,3)4/h9-24,35,39H,8,25-26H2,1-7H3
• InChIKey: JKXUNRPKCOZIPD-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.86
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 131746340) is tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCOc1cccc(-c2ccc(CNC(c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccc3)cc2)c1.

What is the InChIKey of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is JKXUNRPKCOZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O7S/c1-8-46-30-15-12-14-29(24-30)28-22-20-27(21-23-28)25-39-35(49(44,45)31-16-10-9-11-17-31)32-18-13-19-33(40-32)41(36(43)48-38(5,6)7)26-34(42)47-37(2,3)4/h9-24,35,39H,8,25-26H2,1-7H3.

What are the key properties of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 687.86 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 131746340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).