2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid

C32H32N4O7S — CID 66717439

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 66717439) has the molecular formula C32H32N4O7S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid
• PubChem CID: 66717439
• Molecular Formula: C32H32N4O7S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.20
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C32H32N4O7S/c1-32(2,3)43-31(40)36(22-29(37)38)30(39)28-13-7-11-26(34-28)21-35(44(41,42)27-12-8-18-33-19-27)20-23-14-16-25(17-15-23)24-9-5-4-6-10-24/h4-19H,20-22H2,1-3H3,(H,37,38)
• InChIKey: YTLZCZHXWRNRAR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 147.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid (CID 66717439) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?

The InChIKey is YTLZCZHXWRNRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7S/c1-32(2,3)43-31(40)36(22-29(37)38)30(39)28-13-7-11-26(34-28)21-35(44(41,42)27-12-8-18-33-19-27)20-23-14-16-25(17-15-23)24-9-5-4-6-10-24/h4-19H,20-22H2,1-3H3,(H,37,38).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid?

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 616.70 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 66717439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).