2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C25H27BrN4O6S — CID 66717746

About 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 66717746) has the molecular formula C25H27BrN4O6S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• PubChem CID: 66717746
• Molecular Formula: C25H27BrN4O6S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 590.08
• IUPAC Name: 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C25H27BrN4O6S/c1-24(2,3)36-23(33)30-21(22(31)32)19-7-4-8-20(29-19)25(27,14-16-9-11-17(26)12-10-16)37(34,35)18-6-5-13-28-15-18/h4-13,15,21H,14,27H2,1-3H3,(H,30,33)(H,31,32)
• InChIKey: BBJHHOQFQZCUEV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The IUPAC name of 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 66717746) is 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

What is the SMILES notation for 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

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

What is the InChIKey of 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The InChIKey is BBJHHOQFQZCUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O6S/c1-24(2,3)36-23(33)30-21(22(31)32)19-7-4-8-20(29-19)25(27,14-16-9-11-17(26)12-10-16)37(34,35)18-6-5-13-28-15-18/h4-13,15,21H,14,27H2,1-3H3,(H,30,33)(H,31,32).

What are the key properties of 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 591.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 66717746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).