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

C43H53N5O9 — CID 158411069

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

(3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (PubChem CID 158411069) has the molecular formula C43H53N5O9 and a molecular weight of 783.92 g/mol. Its IUPAC name is (3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid
• PubChem CID: 158411069
• Molecular Formula: C43H53N5O9
• Molecular Weight: 783.92 g/mol
• Exact Mass: 783.38
• IUPAC Name: (3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid
• SMILES: Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc4cc(OCCOCCOCCOCCOCCN=[N+]=[N-])ccc4c3)c2)c1
• InChI: InChI=1S/C43H53N5O9/c1-32-13-14-45-39(25-32)7-2-3-8-42(50)46-31-40(49)28-38(30-43(51)52)34-6-4-5-33(26-34)35-9-10-37-29-41(12-11-36(37)27-35)57-24-23-56-22-21-55-20-19-54-18-17-53-16-15-47-48-44/h4-6,9-14,25-27,29,38H,2-3,7-8,15-24,28,30-31H2,1H3,(H,46,50)(H,51,52)/t38-/m0/s1
• InChIKey: LENBCEDMZHLDHY-LHEWISCISA-N
• XLogP: 7.01
• TPSA: 191.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.92
LogP ≤ 5	7.01
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)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid?

The IUPAC name of (3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (CID 158411069) is (3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid.

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

The canonical SMILES for (3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid is Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc4cc(OCCOCCOCCOCCOCCN=[N+]=[N-])ccc4c3)c2)c1.

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

The InChIKey is LENBCEDMZHLDHY-LHEWISCISA-N. The full InChI is InChI=1S/C43H53N5O9/c1-32-13-14-45-39(25-32)7-2-3-8-42(50)46-31-40(49)28-38(30-43(51)52)34-6-4-5-33(26-34)35-9-10-37-29-41(12-11-36(37)27-35)57-24-23-56-22-21-55-20-19-54-18-17-53-16-15-47-48-44/h4-6,9-14,25-27,29,38H,2-3,7-8,15-24,28,30-31H2,1H3,(H,46,50)(H,51,52)/t38-/m0/s1.

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

(3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid has a molecular weight of 783.92 g/mol, XLogP of 7.01, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 158411069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).