2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C29H40N6O6 — CID 18307583

About 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18307583) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18307583
• Molecular Formula: C29H40N6O6
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H40N6O6/c30-16-8-7-13-21(31)26(37)34-23(17-19-9-3-1-4-10-19)28(39)33-22(14-15-25(32)36)27(38)35-24(29(40)41)18-20-11-5-2-6-12-20/h1-6,9-12,21-24H,7-8,13-18,30-31H2,(H2,32,36)(H,33,39)(H,34,37)(H,35,38)(H,40,41)
• InChIKey: BCCSXUZEXNZTTO-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	-0.27
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-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18307583) is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is BCCSXUZEXNZTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O6/c30-16-8-7-13-21(31)26(37)34-23(17-19-9-3-1-4-10-19)28(39)33-22(14-15-25(32)36)27(38)35-24(29(40)41)18-20-11-5-2-6-12-20/h1-6,9-12,21-24H,7-8,13-18,30-31H2,(H2,32,36)(H,33,39)(H,34,37)(H,35,38)(H,40,41).

What are the key properties of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 568.68 g/mol, XLogP of -0.27, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18307583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).