6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid

C22H29N5O5 — CID 91746362

About 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid

6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid (PubChem CID 91746362) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid
• PubChem CID: 91746362
• Molecular Formula: C22H29N5O5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.22
• IUPAC Name: 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C22H29N5O5/c23-10-4-3-7-17(22(31)32)26-21(30)18(27-20(29)16-8-9-19(28)25-16)11-13-12-24-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,24H,3-4,7-11,23H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)
• InChIKey: GMGGWUMZJHUWKG-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 166.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid (CID 91746362) is 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(=O)N1)C(=O)O.

What is the InChIKey of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid?

The InChIKey is GMGGWUMZJHUWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c23-10-4-3-7-17(22(31)32)26-21(30)18(27-20(29)16-8-9-19(28)25-16)11-13-12-24-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,24H,3-4,7-11,23H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32).

What are the key properties of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid?

6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid has a molecular weight of 443.50 g/mol, XLogP of 0.17, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 91746362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).