2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C36H40N4O7S — CID 66717712

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

2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717712) has the molecular formula C36H40N4O7S and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717712
• Molecular Formula: C36H40N4O7S
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.26
• IUPAC Name: 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)c1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C36H40N4O7S/c1-34(2,3)30(32(42)43)40(33(44)47-35(4,5)6)31(41)28-15-10-16-29(39-28)36(37,48(45,46)27-14-11-21-38-23-27)22-24-17-19-26(20-18-24)25-12-8-7-9-13-25/h7-21,23,30H,22,37H2,1-6H3,(H,42,43)
• InChIKey: SBSRUKJFXYZFEG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 169.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	5.85
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-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717712) is 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

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

The canonical SMILES for 2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(C(=O)c1cccc(C(N)(Cc2ccc(-c3ccccc3)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-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is SBSRUKJFXYZFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O7S/c1-34(2,3)30(32(42)43)40(33(44)47-35(4,5)6)31(41)28-15-10-16-29(39-28)36(37,48(45,46)27-14-11-21-38-23-27)22-24-17-19-26(20-18-24)25-12-8-7-9-13-25/h7-21,23,30H,22,37H2,1-6H3,(H,42,43).

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

2-[[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 672.80 g/mol, XLogP of 5.85, 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-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).