2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C25H36N6O5 — CID 18307866

About 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18307866) has the molecular formula C25H36N6O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18307866
• Molecular Formula: C25H36N6O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.27
• IUPAC Name: 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H36N6O5/c1-15(29-23(33)21-10-6-12-31(21)24(34)18(27)8-4-5-11-26)22(32)30-20(25(35)36)13-16-14-28-19-9-3-2-7-17(16)19/h2-3,7,9,14-15,18,20-21,28H,4-6,8,10-13,26-27H2,1H3,(H,29,33)(H,30,32)(H,35,36)
• InChIKey: VUBIYSQFGCNPKK-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 183.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 18307866) is 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is VUBIYSQFGCNPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5/c1-15(29-23(33)21-10-6-12-31(21)24(34)18(27)8-4-5-11-26)22(32)30-20(25(35)36)13-16-14-28-19-9-3-2-7-17(16)19/h2-3,7,9,14-15,18,20-21,28H,4-6,8,10-13,26-27H2,1H3,(H,29,33)(H,30,32)(H,35,36).

What are the key properties of 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 500.60 g/mol, XLogP of 0.23, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18307866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).