(3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid

C42H52N2O7 — CID 161088763

About (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid

(3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (PubChem CID 161088763) has the molecular formula C42H52N2O7 and a molecular weight of 696.89 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid
• PubChem CID: 161088763
• Molecular Formula: C42H52N2O7
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.38
• IUPAC Name: (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-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(-c3ccc(OCCOCCOCCC(C)C)c4ccccc34)cc2)c1
• InChI: InChI=1S/C42H52N2O7/c1-30(2)19-21-49-22-23-50-24-25-51-40-17-16-37(38-9-5-6-10-39(38)40)33-14-12-32(13-15-33)34(28-42(47)48)27-36(45)29-44-41(46)11-7-4-8-35-26-31(3)18-20-43-35/h5-6,9-10,12-18,20,26,30,34H,4,7-8,11,19,21-25,27-29H2,1-3H3,(H,44,46)(H,47,48)/t34-/m0/s1
• InChIKey: UGWQFGFERCIGJB-UMSFTDKQSA-N
• XLogP: 7.72
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid?

The IUPAC name of (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (CID 161088763) is (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid.

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

The canonical SMILES for (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-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(-c3ccc(OCCOCCOCCC(C)C)c4ccccc34)cc2)c1.

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

The InChIKey is UGWQFGFERCIGJB-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H52N2O7/c1-30(2)19-21-49-22-23-50-24-25-51-40-17-16-37(38-9-5-6-10-39(38)40)33-14-12-32(13-15-33)34(28-42(47)48)27-36(45)29-44-41(46)11-7-4-8-35-26-31(3)18-20-43-35/h5-6,9-10,12-18,20,26,30,34H,4,7-8,11,19,21-25,27-29H2,1-3H3,(H,44,46)(H,47,48)/t34-/m0/s1.

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

(3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid has a molecular weight of 696.89 g/mol, XLogP of 7.72, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 161088763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).