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

C46H60N2O9 — CID 160963335

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

(3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (PubChem CID 160963335) has the molecular formula C46H60N2O9 and a molecular weight of 784.99 g/mol. Its IUPAC name is (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid
• PubChem CID: 160963335
• Molecular Formula: C46H60N2O9
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.43
• IUPAC Name: (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)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)c2ccc(-c3ccc4cc(OCCOCCOCCOCCOCCC(C)C)ccc4c3)cc2)c1
• InChI: InChI=1S/C46H60N2O9/c1-34(2)17-19-53-20-21-54-22-23-55-24-25-56-26-27-57-44-15-14-39-29-38(12-13-40(39)31-44)36-8-10-37(11-9-36)41(32-46(51)52)30-43(49)33-48-45(50)7-5-4-6-42-28-35(3)16-18-47-42/h8-16,18,28-29,31,34,41H,4-7,17,19-27,30,32-33H2,1-3H3,(H,48,50)(H,51,52)/t41-/m0/s1
• InChIKey: SXHDSNUTOLPIAS-RWYGWLOXSA-N
• XLogP: 7.75
• TPSA: 142.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (CID 160963335) is (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)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-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid?

The canonical SMILES for (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)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)c2ccc(-c3ccc4cc(OCCOCCOCCOCCOCCC(C)C)ccc4c3)cc2)c1.

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

The InChIKey is SXHDSNUTOLPIAS-RWYGWLOXSA-N. The full InChI is InChI=1S/C46H60N2O9/c1-34(2)17-19-53-20-21-54-22-23-55-24-25-56-26-27-57-44-15-14-39-29-38(12-13-40(39)31-44)36-8-10-37(11-9-36)41(32-46(51)52)30-43(49)33-48-45(50)7-5-4-6-42-28-35(3)16-18-47-42/h8-16,18,28-29,31,34,41H,4-7,17,19-27,30,32-33H2,1-3H3,(H,48,50)(H,51,52)/t41-/m0/s1.

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

(3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid has a molecular weight of 784.99 g/mol, XLogP of 7.75, 29 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 160963335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).