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

C35H40N4O6S — CID 66717711

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

2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 66717711) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717711
• Molecular Formula: C35H40N4O6S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.27
• IUPAC Name: 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(Cc1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C35H40N4O6S/c1-33(2,3)30(31(40)41)39-32(42)45-34(4,5)22-27-13-9-15-29(38-27)35(36,46(43,44)28-14-10-20-37-23-28)21-24-16-18-26(19-17-24)25-11-7-6-8-12-25/h6-20,23,30H,21-22,36H2,1-5H3,(H,39,42)(H,40,41)
• InChIKey: USCFCDMNIPTXHZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 66717711) is 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

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

The canonical SMILES for 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is CC(C)(Cc1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C.

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

The InChIKey is USCFCDMNIPTXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-33(2,3)30(31(40)41)39-32(42)45-34(4,5)22-27-13-9-15-29(38-27)35(36,46(43,44)28-14-10-20-37-23-28)21-24-16-18-26(19-17-24)25-11-7-6-8-12-25/h6-20,23,30H,21-22,36H2,1-5H3,(H,39,42)(H,40,41).

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

2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 644.79 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).