2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid

C28H31F2N3O5 — CID 10289466

About 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid

2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid (PubChem CID 10289466) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid
• PubChem CID: 10289466
• Molecular Formula: C28H31F2N3O5
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid
• SMILES: CC(C)CC1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N(C)CC(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H31F2N3O5/c1-15(2)10-22-26(36)31-24(18-11-16-6-4-5-7-17(16)12-18)27(37)33(22)25(28(38)32(3)14-23(34)35)20-9-8-19(29)13-21(20)30/h4-9,13,15,18,22,24-25H,10-12,14H2,1-3H3,(H,31,36)(H,34,35)
• InChIKey: APYOFAHILWPNHO-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid?

The IUPAC name of 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid (CID 10289466) is 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid is CC(C)CC1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N(C)CC(=O)O)c1ccc(F)cc1F.

What is the InChIKey of 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid?

The InChIKey is APYOFAHILWPNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-15(2)10-22-26(36)31-24(18-11-16-6-4-5-7-17(16)12-18)27(37)33(22)25(28(38)32(3)14-23(34)35)20-9-8-19(29)13-21(20)30/h4-9,13,15,18,22,24-25H,10-12,14H2,1-3H3,(H,31,36)(H,34,35).

What are the key properties of 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid?

2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid has a molecular weight of 527.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 10289466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).