N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide

C29H51N3O8S — CID 123344081

About N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide

N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide (PubChem CID 123344081) has the molecular formula C29H51N3O8S and a molecular weight of 601.81 g/mol. Its IUPAC name is N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
• PubChem CID: 123344081
• Molecular Formula: C29H51N3O8S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.34
• IUPAC Name: N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
• SMILES: CC=CC(C)Sc1cc(O)n(CCCC(=O)NCCOCCOCCNC(=O)C(C)(C)OCCC(C)(C)OC)c1O
• InChI: InChI=1S/C29H51N3O8S/c1-8-10-22(2)41-23-21-25(34)32(26(23)35)15-9-11-24(33)30-13-17-38-19-20-39-18-14-31-27(36)29(5,6)40-16-12-28(3,4)37-7/h8,10,21-22,34-35H,9,11-20H2,1-7H3,(H,30,33)(H,31,36)
• InChIKey: XEFVCTFOKHOOLN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 140.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

The IUPAC name of N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide (CID 123344081) is N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide.

What is the SMILES notation for N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

The canonical SMILES for N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide is CC=CC(C)Sc1cc(O)n(CCCC(=O)NCCOCCOCCNC(=O)C(C)(C)OCCC(C)(C)OC)c1O.

What is the InChIKey of N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

The InChIKey is XEFVCTFOKHOOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O8S/c1-8-10-22(2)41-23-21-25(34)32(26(23)35)15-9-11-24(33)30-13-17-38-19-20-39-18-14-31-27(36)29(5,6)40-16-12-28(3,4)37-7/h8,10,21-22,34-35H,9,11-20H2,1-7H3,(H,30,33)(H,31,36).

What are the key properties of N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide has a molecular weight of 601.81 g/mol, XLogP of 3.61, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide is sourced from PubChem (CID 123344081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).