(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid

C47H61N5O9 — CID 159732295

About (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid (PubChem CID 159732295) has the molecular formula C47H61N5O9 and a molecular weight of 840.03 g/mol. Its IUPAC name is (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid
• PubChem CID: 159732295
• Molecular Formula: C47H61N5O9
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.45
• IUPAC Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid
• SMILES: Cc1ccnc(CCCCC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1
• InChI: InChI=1S/C47H61N5O9/c1-34(2)30-43(51-46(54)11-7-4-8-39-31-35(3)18-19-49-39)44(53)32-38(33-47(55)56)36-12-14-37(15-13-36)40-16-17-45(42-10-6-5-9-41(40)42)61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-50-52-48/h5-6,9-10,12-19,31,34,38,43H,4,7-8,11,20-30,32-33H2,1-3H3,(H,51,54)(H,55,56)/t38-,43-/m0/s1
• InChIKey: ZZINYKATNVJRAG-SEAIMCLSSA-N
• XLogP: 8.43
• TPSA: 191.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid?

The IUPAC name of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid (CID 159732295) is (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid.

What is the SMILES notation for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid?

The canonical SMILES for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid is Cc1ccnc(CCCCC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1.

What is the InChIKey of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid?

The InChIKey is ZZINYKATNVJRAG-SEAIMCLSSA-N. The full InChI is InChI=1S/C47H61N5O9/c1-34(2)30-43(51-46(54)11-7-4-8-39-31-35(3)18-19-49-39)44(53)32-38(33-47(55)56)36-12-14-37(15-13-36)40-16-17-45(42-10-6-5-9-41(40)42)61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-50-52-48/h5-6,9-10,12-19,31,34,38,43H,4,7-8,11,20-30,32-33H2,1-3H3,(H,51,54)(H,55,56)/t38-,43-/m0/s1.

What are the key properties of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid?

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid has a molecular weight of 840.03 g/mol, XLogP of 8.43, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid is sourced from PubChem (CID 159732295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).