4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C23H33N7O6 — CID 18309185

About 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18309185) has the molecular formula C23H33N7O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18309185
• Molecular Formula: C23H33N7O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C23H33N7O6/c24-8-4-3-6-15(25)21(33)30-17(9-13-11-27-16-7-2-1-5-14(13)16)22(34)28-12-20(32)29-18(23(35)36)10-19(26)31/h1-2,5,7,11,15,17-18,27H,3-4,6,8-10,12,24-25H2,(H2,26,31)(H,28,34)(H,29,32)(H,30,33)(H,35,36)
• InChIKey: GIOSENKMRJQQNA-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	8
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 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 18309185) is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is GIOSENKMRJQQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O6/c24-8-4-3-6-15(25)21(33)30-17(9-13-11-27-16-7-2-1-5-14(13)16)22(34)28-12-20(32)29-18(23(35)36)10-19(26)31/h1-2,5,7,11,15,17-18,27H,3-4,6,8-10,12,24-25H2,(H2,26,31)(H,28,34)(H,29,32)(H,30,33)(H,35,36).

What are the key properties of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 503.56 g/mol, XLogP of -1.79, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).