2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C34H39N5O6S — CID 66717415

About 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717415) has the molecular formula C34H39N5O6S and a molecular weight of 645.78 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717415
• Molecular Formula: C34H39N5O6S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.26
• IUPAC Name: 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C34H39N5O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-14-9-13-27(38-28)34(35,46(43,44)25-11-10-19-36-22-25)21-23-15-17-24(18-16-23)26-12-7-8-20-37-26/h7-20,22,29H,21,35H2,1-6H3,(H,40,41)
• InChIKey: IMJNWQNLHZYUHX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 165.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717415) is 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is IMJNWQNLHZYUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-14-9-13-27(38-28)34(35,46(43,44)25-11-10-19-36-22-25)21-23-15-17-24(18-16-23)26-12-7-8-20-37-26/h7-20,22,29H,21,35H2,1-6H3,(H,40,41).

What are the key properties of 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 645.78 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-amino-2-(4-pyridin-2-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).