6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid

C25H38IN3O6 — CID 170325268

About 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 170325268) has the molecular formula C25H38IN3O6 and a molecular weight of 603.50 g/mol. Its IUPAC name is 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 170325268
• Molecular Formula: C25H38IN3O6
• Molecular Weight: 603.50 g/mol
• Exact Mass: 603.18
• IUPAC Name: 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CCC(NC(=O)CCCc1ccc(I)cc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C25H38IN3O6/c1-25(2,3)35-22(31)15-14-19(23(32)29-20(24(33)34)8-4-5-16-27)28-21(30)9-6-7-17-10-12-18(26)13-11-17/h10-13,19-20H,4-9,14-16,27H2,1-3H3,(H,28,30)(H,29,32)(H,33,34)
• InChIKey: ORMOBNPTHVTZPR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid (CID 170325268) is 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid is CC(C)(C)OC(=O)CCC(NC(=O)CCCc1ccc(I)cc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is ORMOBNPTHVTZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38IN3O6/c1-25(2,3)35-22(31)15-14-19(23(32)29-20(24(33)34)8-4-5-16-27)28-21(30)9-6-7-17-10-12-18(26)13-11-17/h10-13,19-20H,4-9,14-16,27H2,1-3H3,(H,28,30)(H,29,32)(H,33,34).

What are the key properties of 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 603.50 g/mol, XLogP of 2.92, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 170325268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).