2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid

C29H48N6O6 — CID 18352315

About 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid

2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 18352315) has the molecular formula C29H48N6O6 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
• PubChem CID: 18352315
• Molecular Formula: C29H48N6O6
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.36
• IUPAC Name: 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C29H48N6O6/c1-17(2)15-22(33-26(37)21(31)13-9-10-14-30)27(38)35-24(18(3)4)28(39)32-19(5)25(36)34-23(29(40)41)16-20-11-7-6-8-12-20/h6-8,11-12,17-19,21-24H,9-10,13-16,30-31H2,1-5H3,(H,32,39)(H,33,37)(H,34,36)(H,35,38)(H,40,41)
• InChIKey: XXXHMRHDACNWSZ-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 205.74 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	576.74
LogP ≤ 5	0.43
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-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid?

The IUPAC name of 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid (CID 18352315) is 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid?

The InChIKey is XXXHMRHDACNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N6O6/c1-17(2)15-22(33-26(37)21(31)13-9-10-14-30)27(38)35-24(18(3)4)28(39)32-19(5)25(36)34-23(29(40)41)16-20-11-7-6-8-12-20/h6-8,11-12,17-19,21-24H,9-10,13-16,30-31H2,1-5H3,(H,32,39)(H,33,37)(H,34,36)(H,35,38)(H,40,41).

What are the key properties of 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid?

2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 576.74 g/mol, XLogP of 0.43, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 18352315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).