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

C38H57N7O7 — CID 22057688

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

2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 22057688) has the molecular formula C38H57N7O7 and a molecular weight of 723.92 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 22057688
• Molecular Formula: C38H57N7O7
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.43
• IUPAC Name: 2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)C(C)C
• InChI: InChI=1S/C38H57N7O7/c1-23(2)20-29(42-33(46)28(40)18-12-13-19-39)36(49)45-32(24(3)4)37(50)44-31(22-27-16-10-7-11-17-27)35(48)43-30(21-26-14-8-6-9-15-26)34(47)41-25(5)38(51)52/h6-11,14-17,23-25,28-32H,12-13,18-22,39-40H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)(H,44,50)(H,45,49)(H,51,52)
• InChIKey: MHTAOFNATLIOTI-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 234.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 22057688) is 2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

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

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

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

The InChIKey is MHTAOFNATLIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N7O7/c1-23(2)20-29(42-33(46)28(40)18-12-13-19-39)36(49)45-32(24(3)4)37(50)44-31(22-27-16-10-7-11-17-27)35(48)43-30(21-26-14-8-6-9-15-26)34(47)41-25(5)38(51)52/h6-11,14-17,23-25,28-32H,12-13,18-22,39-40H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)(H,44,50)(H,45,49)(H,51,52).

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

2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 723.92 g/mol, XLogP of 1.16, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 22057688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).