(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid

C46H60N2O8 — CID 158585398

About (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid

(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid (PubChem CID 158585398) has the molecular formula C46H60N2O8 and a molecular weight of 768.99 g/mol. Its IUPAC name is (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid
• PubChem CID: 158585398
• Molecular Formula: C46H60N2O8
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.43
• IUPAC Name: (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid
• SMILES: Cc1ccnc(CCCCC(=O)N[C@@H](COCCOCCOCCOCCC(C)(C)C)C(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
• InChI: InChI=1S/C46H60N2O8/c1-34-20-22-47-39(30-34)12-6-8-15-44(50)48-42(33-56-29-28-55-27-26-54-25-24-53-23-21-46(2,3)4)43(49)31-38(32-45(51)52)35-16-18-37(19-17-35)41-14-9-11-36-10-5-7-13-40(36)41/h5,7,9-11,13-14,16-20,22,30,38,42H,6,8,12,15,21,23-29,31-33H2,1-4H3,(H,48,50)(H,51,52)/t38-,42-/m0/s1
• InChIKey: OCNHFBTXXALWMS-PIFUBOJPSA-N
• XLogP: 8.13
• TPSA: 133.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid?

The IUPAC name of (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid (CID 158585398) is (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid.

What is the SMILES notation for (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid?

The canonical SMILES for (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid is Cc1ccnc(CCCCC(=O)N[C@@H](COCCOCCOCCOCCC(C)(C)C)C(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.

What is the InChIKey of (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid?

The InChIKey is OCNHFBTXXALWMS-PIFUBOJPSA-N. The full InChI is InChI=1S/C46H60N2O8/c1-34-20-22-47-39(30-34)12-6-8-15-44(50)48-42(33-56-29-28-55-27-26-54-25-24-53-23-21-46(2,3)4)43(49)31-38(32-45(51)52)35-16-18-37(19-17-35)41-14-9-11-36-10-5-7-13-40(36)41/h5,7,9-11,13-14,16-20,22,30,38,42H,6,8,12,15,21,23-29,31-33H2,1-4H3,(H,48,50)(H,51,52)/t38-,42-/m0/s1.

What are the key properties of (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid?

(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid has a molecular weight of 768.99 g/mol, XLogP of 8.13, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid is sourced from PubChem (CID 158585398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).