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

C31H32N4O6S — CID 66717438

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

2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 66717438) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid
• PubChem CID: 66717438
• Molecular Formula: C31H32N4O6S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid
• SMILES: CC(C)(Cc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
• InChI: InChI=1S/C31H32N4O6S/c1-31(2,41-30(38)33-20-29(36)37)18-26-10-6-11-27(34-26)22-35(42(39,40)28-12-7-17-32-19-28)21-23-13-15-25(16-14-23)24-8-4-3-5-9-24/h3-17,19H,18,20-22H2,1-2H3,(H,33,38)(H,36,37)
• InChIKey: NAPJDLUKMBIIIB-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid (CID 66717438) is 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid.

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

The canonical SMILES for 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid is CC(C)(Cc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O.

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

The InChIKey is NAPJDLUKMBIIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-31(2,41-30(38)33-20-29(36)37)18-26-10-6-11-27(34-26)22-35(42(39,40)28-12-7-17-32-19-28)21-23-13-15-25(16-14-23)24-8-4-3-5-9-24/h3-17,19H,18,20-22H2,1-2H3,(H,33,38)(H,36,37).

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

2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 588.69 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 66717438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).