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

C24H35N7O6 — CID 18302662

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

4-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18302662) has the molecular formula C24H35N7O6 and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18302662
• Molecular Formula: C24H35N7O6
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C24H35N7O6/c1-13(29-22(34)16(26)7-4-5-9-25)21(33)30-18(23(35)31-19(24(36)37)11-20(27)32)10-14-12-28-17-8-3-2-6-15(14)17/h2-3,6,8,12-13,16,18-19,28H,4-5,7,9-11,25-26H2,1H3,(H2,27,32)(H,29,34)(H,30,33)(H,31,35)(H,36,37)
• InChIKey: ALHHXCAYFPEYMM-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	-1.40
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)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18302662) is 4-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is ALHHXCAYFPEYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O6/c1-13(29-22(34)16(26)7-4-5-9-25)21(33)30-18(23(35)31-19(24(36)37)11-20(27)32)10-14-12-28-17-8-3-2-6-15(14)17/h2-3,6,8,12-13,16,18-19,28H,4-5,7,9-11,25-26H2,1H3,(H2,27,32)(H,29,34)(H,30,33)(H,31,35)(H,36,37).

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

4-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 517.59 g/mol, XLogP of -1.40, 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)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18302662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).