(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide

C40H68N4O14 — CID 171802079

About (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide (PubChem CID 171802079) has the molecular formula C40H68N4O14 and a molecular weight of 829.00 g/mol. Its IUPAC name is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide
• PubChem CID: 171802079
• Molecular Formula: C40H68N4O14
• Molecular Weight: 829.00 g/mol
• Exact Mass: 828.47
• IUPAC Name: (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide
• SMILES: C=C(C)C(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H68N4O14/c1-33(2)35(45)13-16-42-40(50)34(43-37(47)10-5-4-8-17-44-38(48)11-12-39(44)49)9-6-7-15-41-36(46)14-18-52-21-22-54-25-26-56-29-30-58-32-31-57-28-27-55-24-23-53-20-19-51-3/h11-12,34H,1,4-10,13-32H2,2-3H3,(H,41,46)(H,42,50)(H,43,47)/t34-/m0/s1
• InChIKey: GSJFVWCLVSEQTI-UMSFTDKQSA-N
• XLogP: 1.05
• TPSA: 215.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.00
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide?

The IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide (CID 171802079) is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide.

What is the SMILES notation for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide?

The canonical SMILES for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide is C=C(C)C(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide?

The InChIKey is GSJFVWCLVSEQTI-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H68N4O14/c1-33(2)35(45)13-16-42-40(50)34(43-37(47)10-5-4-8-17-44-38(48)11-12-39(44)49)9-6-7-15-41-36(46)14-18-52-21-22-54-25-26-56-29-30-58-32-31-57-28-27-55-24-23-53-20-19-51-3/h11-12,34H,1,4-10,13-32H2,2-3H3,(H,41,46)(H,42,50)(H,43,47)/t34-/m0/s1.

What are the key properties of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide?

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide has a molecular weight of 829.00 g/mol, XLogP of 1.05, 41 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide is sourced from PubChem (CID 171802079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).