2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C30H35BrN4O7S — CID 66717775

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

2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717775) has the molecular formula C30H35BrN4O7S and a molecular weight of 675.60 g/mol. Its IUPAC name is 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717775
• Molecular Formula: C30H35BrN4O7S
• Molecular Weight: 675.60 g/mol
• Exact Mass: 674.14
• IUPAC Name: 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C30H35BrN4O7S/c1-29(2,3)25(27(37)38)35(28(39)42-30(4,5)6)26(36)23-11-9-10-22(33-23)19-34(18-20-13-15-21(31)16-14-20)43(40,41)24-12-7-8-17-32-24/h7-17,25H,18-19H2,1-6H3,(H,37,38)
• InChIKey: XHTYRIKFCKOVMD-UHFFFAOYSA-N
• XLogP: 5.51
• 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	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717775) is 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

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

The canonical SMILES for 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(C(=O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C.

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

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

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

2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 675.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).