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

C31H32N4O6S — CID 68649861

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

2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 68649861) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• PubChem CID: 68649861
• Molecular Formula: C31H32N4O6S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• SMILES: CC(C)(Cc1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
• InChI: InChI=1S/C31H32N4O6S/c1-30(2,41-29(38)34-21-28(36)37)19-25-10-6-12-27(35-25)31(32,42(39,40)26-11-7-17-33-20-26)18-22-13-15-24(16-14-22)23-8-4-3-5-9-23/h3-17,20H,18-19,21,32H2,1-2H3,(H,34,38)(H,36,37)
• InChIKey: DHKZWMZUFWFXHI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.10
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-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?

The IUPAC name of 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (CID 68649861) is 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-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-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid?

The canonical SMILES for 2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is CC(C)(Cc1cccc(C(N)(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O.

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

The InChIKey is DHKZWMZUFWFXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-30(2,41-29(38)34-21-28(36)37)19-25-10-6-12-27(35-25)31(32,42(39,40)26-11-7-17-33-20-26)18-22-13-15-24(16-14-22)23-8-4-3-5-9-23/h3-17,20H,18-19,21,32H2,1-2H3,(H,34,38)(H,36,37).

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

2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 588.69 g/mol, XLogP of 4.10, 11 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-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 68649861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).