methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate

C19H30N6O6S — CID 67401251

About methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate

methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate (PubChem CID 67401251) has the molecular formula C19H30N6O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
• PubChem CID: 67401251
• Molecular Formula: C19H30N6O6S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.19
• IUPAC Name: methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
• SMILES: COC(=O)C(CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)NS(=O)(=O)C(C)N
• InChI: InChI=1S/C19H30N6O6S/c1-13(20)32(28,29)25-16(18(27)30-2)12-24-17(26)14-4-6-15(7-5-14)31-11-10-23-19-21-8-3-9-22-19/h4-7,13,16,25H,3,8-12,20H2,1-2H3,(H,24,26)(H2,21,22,23)
• InChIKey: FFMIIXSUMFBFCU-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 173.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

The IUPAC name of methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate (CID 67401251) is methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate.

What is the SMILES notation for methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

The canonical SMILES for methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate is COC(=O)C(CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)NS(=O)(=O)C(C)N.

What is the InChIKey of methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

The InChIKey is FFMIIXSUMFBFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O6S/c1-13(20)32(28,29)25-16(18(27)30-2)12-24-17(26)14-4-6-15(7-5-14)31-11-10-23-19-21-8-3-9-22-19/h4-7,13,16,25H,3,8-12,20H2,1-2H3,(H,24,26)(H2,21,22,23).

What are the key properties of methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate?

methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate has a molecular weight of 470.55 g/mol, XLogP of -1.50, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 67401251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).