2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C30H35BrN4O7S — CID 70816852

About 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70816852) has the molecular formula C30H35BrN4O7S and a molecular weight of 675.60 g/mol. Its IUPAC name is 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 70816852
• Molecular Formula: C30H35BrN4O7S
• Molecular Weight: 675.60 g/mol
• Exact Mass: 674.14
• IUPAC Name: 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1ccc(Br)c(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C30H35BrN4O7S/c1-29(2,3)21-11-9-20(10-12-21)17-34(43(40,41)22-8-7-15-32-16-22)18-25-23(31)13-14-24(33-25)27(38)35(19-26(36)37)28(39)42-30(4,5)6/h7-16H,17-19H2,1-6H3,(H,36,37)
• InChIKey: VUYPIPFPNOKVQB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 147.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70816852) is 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1ccc(Br)c(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2cccnc2)n1.

What is the InChIKey of 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is VUYPIPFPNOKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O7S/c1-29(2,3)21-11-9-20(10-12-21)17-34(43(40,41)22-8-7-15-32-16-22)18-25-23(31)13-14-24(33-25)27(38)35(19-26(36)37)28(39)42-30(4,5)6/h7-16H,17-19H2,1-6H3,(H,36,37).

What are the key properties of 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 675.60 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70816852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).