methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate

C28H48N6O9 — CID 155331118

About methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate

methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate (PubChem CID 155331118) has the molecular formula C28H48N6O9 and a molecular weight of 612.73 g/mol. Its IUPAC name is methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate
• PubChem CID: 155331118
• Molecular Formula: C28H48N6O9
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.35
• IUPAC Name: methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate
• SMILES: COC(=O)[C@H](COCCOCCOCCOCCN=[N+]=[N-])NC(=O)CCCCN(c1cc(C)ccn1)C(O)OC(C)(C)C
• InChI: InChI=1S/C28H48N6O9/c1-22-9-10-30-24(20-22)34(27(37)43-28(2,3)4)12-7-6-8-25(35)32-23(26(36)38-5)21-42-19-18-41-17-16-40-15-14-39-13-11-31-33-29/h9-10,20,23,27,37H,6-8,11-19,21H2,1-5H3,(H,32,35)/t23-,27?/m0/s1
• InChIKey: UPIIPIAEFIOCNH-DCCUJTHKSA-N
• XLogP: 2.49
• TPSA: 186.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate?

The IUPAC name of methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate (CID 155331118) is methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate is COC(=O)[C@H](COCCOCCOCCOCCN=[N+]=[N-])NC(=O)CCCCN(c1cc(C)ccn1)C(O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate?

The InChIKey is UPIIPIAEFIOCNH-DCCUJTHKSA-N. The full InChI is InChI=1S/C28H48N6O9/c1-22-9-10-30-24(20-22)34(27(37)43-28(2,3)4)12-7-6-8-25(35)32-23(26(36)38-5)21-42-19-18-41-17-16-40-15-14-39-13-11-31-33-29/h9-10,20,23,27,37H,6-8,11-19,21H2,1-5H3,(H,32,35)/t23-,27?/m0/s1.

What are the key properties of methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate?

methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate has a molecular weight of 612.73 g/mol, XLogP of 2.49, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoate is sourced from PubChem (CID 155331118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).