3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid

C37H39N3O5 — CID 175076782

About 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid

3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid (PubChem CID 175076782) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
• PubChem CID: 175076782
• Molecular Formula: C37H39N3O5
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.29
• IUPAC Name: 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)[C@H](c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)CCc2ccc(-c3ccncc3)cc2)CC1
• InChI: InChI=1S/C37H39N3O5/c41-34(15-8-27-6-9-29(10-7-27)30-16-21-38-22-17-30)40-24-19-32(20-25-40)36(37(44)39-23-18-35(42)43)31-11-13-33(14-12-31)45-26-28-4-2-1-3-5-28/h1-7,9-14,16-17,21-22,32,36H,8,15,18-20,23-26H2,(H,39,44)(H,42,43)/t36-/m1/s1
• InChIKey: YEPDRVXPPXQKGN-PSXMRANNSA-N
• XLogP: 5.87
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid (CID 175076782) is 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@H](c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)CCc2ccc(-c3ccncc3)cc2)CC1.

What is the InChIKey of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The InChIKey is YEPDRVXPPXQKGN-PSXMRANNSA-N. The full InChI is InChI=1S/C37H39N3O5/c41-34(15-8-27-6-9-29(10-7-27)30-16-21-38-22-17-30)40-24-19-32(20-25-40)36(37(44)39-23-18-35(42)43)31-11-13-33(14-12-31)45-26-28-4-2-1-3-5-28/h1-7,9-14,16-17,21-22,32,36H,8,15,18-20,23-26H2,(H,39,44)(H,42,43)/t36-/m1/s1.

What are the key properties of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid?

3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid has a molecular weight of 605.74 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 175076782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).