2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate

C28H48N6O12 — CID 160723466

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate (PubChem CID 160723466) has the molecular formula C28H48N6O12 and a molecular weight of 660.72 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate
• PubChem CID: 160723466
• Molecular Formula: C28H48N6O12
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.33
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate
• SMILES: COCCOCCOCCOC(=O)CCCNC(=O)c1nc(N)c(C(=O)CCCNC(=O)OCCOCCOCCOC)nc1N
• InChI: InChI=1S/C28H48N6O12/c1-39-9-11-41-13-15-43-17-19-45-22(36)6-4-7-31-27(37)24-26(30)33-23(25(29)34-24)21(35)5-3-8-32-28(38)46-20-18-44-16-14-42-12-10-40-2/h3-20H2,1-2H3,(H2,29,34)(H2,30,33)(H,31,37)(H,32,38)
• InChIKey: RTKCDXOVQBOQMC-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 244.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate (CID 160723466) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate is COCCOCCOCCOC(=O)CCCNC(=O)c1nc(N)c(C(=O)CCCNC(=O)OCCOCCOCCOC)nc1N.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate?

The InChIKey is RTKCDXOVQBOQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O12/c1-39-9-11-41-13-15-43-17-19-45-22(36)6-4-7-31-27(37)24-26(30)33-23(25(29)34-24)21(35)5-3-8-32-28(38)46-20-18-44-16-14-42-12-10-40-2/h3-20H2,1-2H3,(H2,29,34)(H2,30,33)(H,31,37)(H,32,38).

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate has a molecular weight of 660.72 g/mol, XLogP of -0.26, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[3,6-diamino-5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]butanoyl]pyrazine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 160723466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).