2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid

C17H28N6O5 — CID 74223847

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid (PubChem CID 74223847) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid
• PubChem CID: 74223847
• Molecular Formula: C17H28N6O5
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.21
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid
• SMILES: Cc1nnc(CCC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)nn1
• InChI: InChI=1S/C17H28N6O5/c1-11-20-22-13(23-21-11)8-9-14(24)18-10-6-5-7-12(15(25)26)19-16(27)28-17(2,3)4/h12H,5-10H2,1-4H3,(H,18,24)(H,19,27)(H,25,26)
• InChIKey: REBNGMQIXWIQBF-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 156.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
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-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid (CID 74223847) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid is Cc1nnc(CCC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)nn1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid?

The InChIKey is REBNGMQIXWIQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-11-20-22-13(23-21-11)8-9-14(24)18-10-6-5-7-12(15(25)26)19-16(27)28-17(2,3)4/h12H,5-10H2,1-4H3,(H,18,24)(H,19,27)(H,25,26).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid has a molecular weight of 396.45 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 74223847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).