2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H37N7O6 — CID 18303400

About 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18303400) has the molecular formula C26H37N7O6 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18303400
• Molecular Formula: C26H37N7O6
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H37N7O6/c27-10-4-3-7-17(28)23(35)31-19(13-22(29)34)25(37)33-11-5-9-21(33)24(36)32-20(26(38)39)12-15-14-30-18-8-2-1-6-16(15)18/h1-2,6,8,14,17,19-21,30H,3-5,7,9-13,27-28H2,(H2,29,34)(H,31,35)(H,32,36)(H,38,39)
• InChIKey: BIFCWSADRRJZRT-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 226.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18303400) is 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCCC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is BIFCWSADRRJZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O6/c27-10-4-3-7-17(28)23(35)31-19(13-22(29)34)25(37)33-11-5-9-21(33)24(36)32-20(26(38)39)12-15-14-30-18-8-2-1-6-16(15)18/h1-2,6,8,14,17,19-21,30H,3-5,7,9-13,27-28H2,(H2,29,34)(H,31,35)(H,32,36)(H,38,39).

What are the key properties of 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 543.63 g/mol, XLogP of -0.91, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18303400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).