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

C25H27BrN4O6S — CID 68650034

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

2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 68650034) has the molecular formula C25H27BrN4O6S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• PubChem CID: 68650034
• Molecular Formula: C25H27BrN4O6S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 590.08
• IUPAC Name: 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• SMILES: CC(C)(Cc1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
• InChI: InChI=1S/C25H27BrN4O6S/c1-24(2,36-23(33)29-16-22(31)32)14-19-5-3-7-21(30-19)25(27,13-17-8-10-18(26)11-9-17)37(34,35)20-6-4-12-28-15-20/h3-12,15H,13-14,16,27H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: JKZURXBATWZHJO-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (CID 68650034) is 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.

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

The canonical SMILES for 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is CC(C)(Cc1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O.

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

The InChIKey is JKZURXBATWZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O6S/c1-24(2,36-23(33)29-16-22(31)32)14-19-5-3-7-21(30-19)25(27,13-17-8-10-18(26)11-9-17)37(34,35)20-6-4-12-28-15-20/h3-12,15H,13-14,16,27H2,1-2H3,(H,29,33)(H,31,32).

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

2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 591.48 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 68650034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).