2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C30H35BrN4O7S — CID 66717508

About 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717508) has the molecular formula C30H35BrN4O7S and a molecular weight of 675.60 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717508
• Molecular Formula: C30H35BrN4O7S
• Molecular Weight: 675.60 g/mol
• Exact Mass: 674.14
• IUPAC Name: 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)c1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C30H35BrN4O7S/c1-28(2,3)24(26(37)38)35(27(39)42-29(4,5)6)25(36)22-10-7-11-23(34-22)30(32,17-19-12-14-20(31)15-13-19)43(40,41)21-9-8-16-33-18-21/h7-16,18,24H,17,32H2,1-6H3,(H,37,38)
• InChIKey: BQBSRGRATIFREE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 169.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717508) is 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(C(=O)c1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

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

What are the key properties of 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 675.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).