2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid

C28H32FN3O5 — CID 57439072

About 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid

2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid (PubChem CID 57439072) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid
• PubChem CID: 57439072
• Molecular Formula: C28H32FN3O5
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C(=O)O)c1ccc(F)cc1
• InChI: InChI=1S/C28H32FN3O5/c1-15(2)12-22-25(33)31-23(20-13-18-6-4-5-7-19(18)14-20)27(35)32(22)24(17-8-10-21(29)11-9-17)26(34)30-16(3)28(36)37/h4-11,15-16,20,22-24H,12-14H2,1-3H3,(H,30,34)(H,31,33)(H,36,37)/t16?,22-,23-,24-/m1/s1
• InChIKey: DQCYCDPOYKKQQF-LRMJJUBBSA-N
• XLogP: 2.61
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid?

The IUPAC name of 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid (CID 57439072) is 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid?

The canonical SMILES for 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C(=O)O)c1ccc(F)cc1.

What is the InChIKey of 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid?

The InChIKey is DQCYCDPOYKKQQF-LRMJJUBBSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-15(2)12-22-25(33)31-23(20-13-18-6-4-5-7-19(18)14-20)27(35)32(22)24(17-8-10-21(29)11-9-17)26(34)30-16(3)28(36)37/h4-11,15-16,20,22-24H,12-14H2,1-3H3,(H,30,34)(H,31,33)(H,36,37)/t16?,22-,23-,24-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid?

2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid has a molecular weight of 509.58 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 57439072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).