ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate

C35H36N4O7 — CID 118953230

About ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate

ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 118953230) has the molecular formula C35H36N4O7 and a molecular weight of 624.69 g/mol. Its IUPAC name is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate
• PubChem CID: 118953230
• Molecular Formula: C35H36N4O7
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.26
• IUPAC Name: ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1C(=O)CN(NC(=O)Cc1ccccc1)C(=O)CC(C)CC
• InChI: InChI=1S/C35H36N4O7/c1-4-22(3)17-31(41)37(36-30(40)18-23-11-7-6-8-12-23)21-32(42)39-28-20-25(16-15-24(28)19-29(39)35(45)46-5-2)38-33(43)26-13-9-10-14-27(26)34(38)44/h6-16,20,22,29H,4-5,17-19,21H2,1-3H3,(H,36,40)/t22?,29-/m0/s1
• InChIKey: XKNMQPOUXNLXJG-JKDDQTOVSA-N
• XLogP: 3.85
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate?

The IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate (CID 118953230) is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate.

What is the SMILES notation for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate?

The canonical SMILES for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1C(=O)CN(NC(=O)Cc1ccccc1)C(=O)CC(C)CC.

What is the InChIKey of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate?

The InChIKey is XKNMQPOUXNLXJG-JKDDQTOVSA-N. The full InChI is InChI=1S/C35H36N4O7/c1-4-22(3)17-31(41)37(36-30(40)18-23-11-7-6-8-12-23)21-32(42)39-28-20-25(16-15-24(28)19-29(39)35(45)46-5-2)38-33(43)26-13-9-10-14-27(26)34(38)44/h6-16,20,22,29H,4-5,17-19,21H2,1-3H3,(H,36,40)/t22?,29-/m0/s1.

What are the key properties of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate?

ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 624.69 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 118953230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).