methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

C42H53N7O9 — CID 155331135

About methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 155331135) has the molecular formula C42H53N7O9 and a molecular weight of 799.93 g/mol. Its IUPAC name is methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• PubChem CID: 155331135
• Molecular Formula: C42H53N7O9
• Molecular Weight: 799.93 g/mol
• Exact Mass: 799.39
• IUPAC Name: methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2cc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3ccccc23)cc1
• InChI: InChI=1S/C42H53N7O9/c1-31-13-15-45-39(26-31)44-14-5-8-40(50)46-30-41(51)48-38(29-42(52)53-2)33-11-9-32(10-12-33)37-28-35(27-34-6-3-4-7-36(34)37)58-25-24-57-23-22-56-21-20-55-19-18-54-17-16-47-49-43/h3-4,6-7,9-13,15,26-28,38H,5,8,14,16-25,29-30H2,1-2H3,(H,44,45)(H,46,50)(H,48,51)/t38-/m0/s1
• InChIKey: JHKHIKPGYZXYQJ-LHEWISCISA-N
• XLogP: 5.69
• TPSA: 204.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.93
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The IUPAC name of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (CID 155331135) is methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

What is the SMILES notation for methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The canonical SMILES for methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2cc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3ccccc23)cc1.

What is the InChIKey of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The InChIKey is JHKHIKPGYZXYQJ-LHEWISCISA-N. The full InChI is InChI=1S/C42H53N7O9/c1-31-13-15-45-39(26-31)44-14-5-8-40(50)46-30-41(51)48-38(29-42(52)53-2)33-11-9-32(10-12-33)37-28-35(27-34-6-3-4-7-36(34)37)58-25-24-57-23-22-56-21-20-55-19-18-54-17-16-47-49-43/h3-4,6-7,9-13,15,26-28,38H,5,8,14,16-25,29-30H2,1-2H3,(H,44,45)(H,46,50)(H,48,51)/t38-/m0/s1.

What are the key properties of methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 799.93 g/mol, XLogP of 5.69, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 155331135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).