(2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid

C28H32N2O5 — CID 101390797

About (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid

(2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid (PubChem CID 101390797) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid
• PubChem CID: 101390797
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid
• SMILES: CC(C)C[C@@H](C(=O)O)n1cc2ccc(Oc3ccc4cn([C@@H](CC(C)C)C(=O)O)cc4c3)cc2c1
• InChI: InChI=1S/C28H32N2O5/c1-17(2)9-25(27(31)32)29-13-19-5-7-23(11-21(19)15-29)35-24-8-6-20-14-30(16-22(20)12-24)26(28(33)34)10-18(3)4/h5-8,11-18,25-26H,9-10H2,1-4H3,(H,31,32)(H,33,34)/t25-,26-/m0/s1
• InChIKey: MPHQIWCXGFOLKM-UIOOFZCWSA-N
• XLogP: 6.73
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid (CID 101390797) is (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)n1cc2ccc(Oc3ccc4cn([C@@H](CC(C)C)C(=O)O)cc4c3)cc2c1.

What is the InChIKey of (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid?

The InChIKey is MPHQIWCXGFOLKM-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17(2)9-25(27(31)32)29-13-19-5-7-23(11-21(19)15-29)35-24-8-6-20-14-30(16-22(20)12-24)26(28(33)34)10-18(3)4/h5-8,11-18,25-26H,9-10H2,1-4H3,(H,31,32)(H,33,34)/t25-,26-/m0/s1.

What are the key properties of (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid?

(2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid has a molecular weight of 476.57 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[2-[(1S)-1-carboxy-3-methylbutyl]isoindol-5-yl]oxyisoindol-2-yl]-4-methylpentanoic acid is sourced from PubChem (CID 101390797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).