(4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid

C21H28N6O6 — CID 142168060

About (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid

(4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid (PubChem CID 142168060) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid.

Molecular Properties

• Compound Name: (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid
• PubChem CID: 142168060
• Molecular Formula: C21H28N6O6
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.21
• IUPAC Name: (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid
• SMILES: CCc1cccc2c1N(C(=O)[C@H](C)NC(C)=O)C(C(=O)NC(/C=N/NC(N)=O)CC(=O)O)C2
• InChI: InChI=1S/C21H28N6O6/c1-4-13-6-5-7-14-8-16(27(18(13)14)20(32)11(2)24-12(3)28)19(31)25-15(9-17(29)30)10-23-26-21(22)33/h5-7,10-11,15-16H,4,8-9H2,1-3H3,(H,24,28)(H,25,31)(H,29,30)(H3,22,26,33)/b23-10+/t11-,15?,16?/m0/s1
• InChIKey: FFMUHHZULFRSQV-FDTORUKNSA-N
• XLogP: -0.36
• TPSA: 183.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid?

The IUPAC name of (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid (CID 142168060) is (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid.

What is the SMILES notation for (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid?

The canonical SMILES for (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid is CCc1cccc2c1N(C(=O)[C@H](C)NC(C)=O)C(C(=O)NC(/C=N/NC(N)=O)CC(=O)O)C2.

What is the InChIKey of (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid?

The InChIKey is FFMUHHZULFRSQV-FDTORUKNSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-4-13-6-5-7-14-8-16(27(18(13)14)20(32)11(2)24-12(3)28)19(31)25-15(9-17(29)30)10-23-26-21(22)33/h5-7,10-11,15-16H,4,8-9H2,1-3H3,(H,24,28)(H,25,31)(H,29,30)(H3,22,26,33)/b23-10+/t11-,15?,16?/m0/s1.

What are the key properties of (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid?

(4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid has a molecular weight of 460.49 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid is sourced from PubChem (CID 142168060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).