(2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid

C36H41NO8 — CID 70230604

About (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid (PubChem CID 70230604) has the molecular formula C36H41NO8 and a molecular weight of 615.72 g/mol. Its IUPAC name is (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid
• PubChem CID: 70230604
• Molecular Formula: C36H41NO8
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.28
• IUPAC Name: (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid
• SMILES: COCCOCOc1cc2ccc(-c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C36H41NO8/c1-43-10-11-44-21-45-32-17-28-7-6-27(15-29(28)16-30(32)36-18-22-12-23(19-36)14-24(13-22)20-36)25-2-4-26(5-3-25)34(40)37-31(35(41)42)8-9-33(38)39/h2-7,15-17,22-24,31H,8-14,18-21H2,1H3,(H,37,40)(H,38,39)(H,41,42)/t22?,23?,24?,31-,36?/m0/s1
• InChIKey: MSXJQXNAHAUKDE-MFGGKWOPSA-N
• XLogP: 6.02
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid (CID 70230604) is (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid is COCCOCOc1cc2ccc(-c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid?

The InChIKey is MSXJQXNAHAUKDE-MFGGKWOPSA-N. The full InChI is InChI=1S/C36H41NO8/c1-43-10-11-44-21-45-32-17-28-7-6-27(15-29(28)16-30(32)36-18-22-12-23(19-36)14-24(13-22)20-36)25-2-4-26(5-3-25)34(40)37-31(35(41)42)8-9-33(38)39/h2-7,15-17,22-24,31H,8-14,18-21H2,1H3,(H,37,40)(H,38,39)(H,41,42)/t22?,23?,24?,31-,36?/m0/s1.

What are the key properties of (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 615.72 g/mol, XLogP of 6.02, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 70230604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).