3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid

C31H42Cl2N6O5 — CID 159641919

About 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid

3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (PubChem CID 159641919) has the molecular formula C31H42Cl2N6O5 and a molecular weight of 649.62 g/mol. Its IUPAC name is 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid
• PubChem CID: 159641919
• Molecular Formula: C31H42Cl2N6O5
• Molecular Weight: 649.62 g/mol
• Exact Mass: 648.26
• IUPAC Name: 3-[4-(8-azidooctoxy)-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(OCCCCCCCCN=[N+]=[N-])c(Cl)c2)c1
• InChI: InChI=1S/C31H42Cl2N6O5/c1-22-11-14-36-28(16-22)35-12-8-6-10-29(41)37-21-25(40)17-23(20-30(42)43)24-18-26(32)31(27(33)19-24)44-15-9-5-3-2-4-7-13-38-39-34/h11,14,16,18-19,23H,2-10,12-13,15,17,20-21H2,1H3,(H,35,36)(H,37,41)(H,42,43)
• InChIKey: MQLRNTMKLRRTRE-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.62
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid (CID 159641919) is 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid.

What is the SMILES notation for 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The canonical SMILES for 3-[4-(8-azidooctoxy)-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(OCCCCCCCCN=[N+]=[N-])c(Cl)c2)c1.

What is the InChIKey of 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

The InChIKey is MQLRNTMKLRRTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N6O5/c1-22-11-14-36-28(16-22)35-12-8-6-10-29(41)37-21-25(40)17-23(20-30(42)43)24-18-26(32)31(27(33)19-24)44-15-9-5-3-2-4-7-13-38-39-34/h11,14,16,18-19,23H,2-10,12-13,15,17,20-21H2,1H3,(H,35,36)(H,37,41)(H,42,43).

What are the key properties of 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid?

3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid has a molecular weight of 649.62 g/mol, XLogP of 7.64, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 159641919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).