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

C32H54N6O6 — CID 3472790

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

2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 3472790) has the molecular formula C32H54N6O6 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 3472790
• Molecular Formula: C32H54N6O6
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.41
• IUPAC Name: 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H54N6O6/c1-7-21(6)27(38-30(41)26(20(4)5)37-28(39)23(34)15-11-12-16-33)31(42)35-24(17-19(2)3)29(40)36-25(32(43)44)18-22-13-9-8-10-14-22/h8-10,13-14,19-21,23-27H,7,11-12,15-18,33-34H2,1-6H3,(H,35,42)(H,36,40)(H,37,39)(H,38,41)(H,43,44)
• InChIKey: YQRGAHAXSPQKMR-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	1.46
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)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 3472790) is 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is YQRGAHAXSPQKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N6O6/c1-7-21(6)27(38-30(41)26(20(4)5)37-28(39)23(34)15-11-12-16-33)31(42)35-24(17-19(2)3)29(40)36-25(32(43)44)18-22-13-9-8-10-14-22/h8-10,13-14,19-21,23-27H,7,11-12,15-18,33-34H2,1-6H3,(H,35,42)(H,36,40)(H,37,39)(H,38,41)(H,43,44).

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

2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 618.82 g/mol, XLogP of 1.46, 20 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)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3472790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).