2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H34N2O5S — CID 70142784

About 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70142784) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70142784
• Molecular Formula: C31H34N2O5S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(C=Cc2cccnc2C(=O)OC(C)(C)C)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C31H34N2O5S/c1-20-9-6-7-11-23(20)25-19-21(13-15-24(25)28(34)33-26(29(35)36)16-18-39-5)12-14-22-10-8-17-32-27(22)30(37)38-31(2,3)4/h6-15,17,19,26H,16,18H2,1-5H3,(H,33,34)(H,35,36)
• InChIKey: AKTQUUDWEGFOEH-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70142784) is 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(C=Cc2cccnc2C(=O)OC(C)(C)C)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is AKTQUUDWEGFOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-20-9-6-7-11-23(20)25-19-21(13-15-24(25)28(34)33-26(29(35)36)16-18-39-5)12-14-22-10-8-17-32-27(22)30(37)38-31(2,3)4/h6-15,17,19,26H,16,18H2,1-5H3,(H,33,34)(H,35,36).

What are the key properties of 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 546.69 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70142784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).