3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid

C35H40N4O6S — CID 66717309

About 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid

3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid (PubChem CID 66717309) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid
• PubChem CID: 66717309
• Molecular Formula: C35H40N4O6S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.27
• IUPAC Name: 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid
• SMILES: CC(C)(Cc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NC(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C35H40N4O6S/c1-34(2,3)31(32(40)41)38-33(42)45-35(4,5)22-28-14-11-15-29(37-28)24-39(46(43,44)30-16-9-10-21-36-30)23-25-17-19-27(20-18-25)26-12-7-6-8-13-26/h6-21,31H,22-24H2,1-5H3,(H,38,42)(H,40,41)
• InChIKey: QRKCXOJGGSEGSI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid?

The IUPAC name of 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid (CID 66717309) is 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid.

What is the SMILES notation for 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid?

The canonical SMILES for 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid is CC(C)(Cc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NC(C(=O)O)C(C)(C)C.

What is the InChIKey of 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid?

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

What are the key properties of 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid?

3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid has a molecular weight of 644.79 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid is sourced from PubChem (CID 66717309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).