3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid

C33H46Cl2N6O9 — CID 158348095

About 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid

3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (PubChem CID 158348095) has the molecular formula C33H46Cl2N6O9 and a molecular weight of 741.67 g/mol. Its IUPAC name is 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
• PubChem CID: 158348095
• Molecular Formula: C33H46Cl2N6O9
• Molecular Weight: 741.67 g/mol
• Exact Mass: 740.27
• IUPAC Name: 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
• SMILES: Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCOCCOCCN=[N+]=[N-])c(Cl)c2)c1
• InChI: InChI=1S/C33H46Cl2N6O9/c1-24-5-7-38-30(18-24)37-6-3-2-4-31(43)39-23-27(42)19-25(22-32(44)45)26-20-28(34)33(29(35)21-26)50-17-16-49-15-14-48-13-12-47-11-10-46-9-8-40-41-36/h5,7,18,20-21,25H,2-4,6,8-17,19,22-23H2,1H3,(H,37,38)(H,39,43)(H,44,45)
• InChIKey: NWRPVZVKPDDICG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 203.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The IUPAC name of 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (CID 158348095) is 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid.

What is the SMILES notation for 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The canonical SMILES for 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCOCCOCCN=[N+]=[N-])c(Cl)c2)c1.

What is the InChIKey of 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The InChIKey is NWRPVZVKPDDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Cl2N6O9/c1-24-5-7-38-30(18-24)37-6-3-2-4-31(43)39-23-27(42)19-25(22-32(44)45)26-20-28(34)33(29(35)21-26)50-17-16-49-15-14-48-13-12-47-11-10-46-9-8-40-41-36/h5,7,18,20-21,25H,2-4,6,8-17,19,22-23H2,1H3,(H,37,38)(H,39,43)(H,44,45).

What are the key properties of 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid has a molecular weight of 741.67 g/mol, XLogP of 5.37, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158348095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).