4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid

C27H38N4O10S — CID 153283187

About 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid

4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid (PubChem CID 153283187) has the molecular formula C27H38N4O10S and a molecular weight of 610.69 g/mol. Its IUPAC name is 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid
• PubChem CID: 153283187
• Molecular Formula: C27H38N4O10S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.23
• IUPAC Name: 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid
• SMILES: CC(O)CNC(=O)C(C)(CC(C)(C#N)CCC(=O)O)SC1CC(=O)N(CCOCCOCCN2C(=O)C=CC2=O)C1=O
• InChI: InChI=1S/C27H38N4O10S/c1-18(32)15-29-25(39)27(3,16-26(2,17-28)7-6-23(36)37)42-19-14-22(35)31(24(19)38)9-11-41-13-12-40-10-8-30-20(33)4-5-21(30)34/h4-5,18-19,32H,6-16H2,1-3H3,(H,29,39)(H,36,37)
• InChIKey: IQNYBYUJNODHQI-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 203.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid?

The IUPAC name of 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid (CID 153283187) is 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid.

What is the SMILES notation for 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid?

The canonical SMILES for 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid is CC(O)CNC(=O)C(C)(CC(C)(C#N)CCC(=O)O)SC1CC(=O)N(CCOCCOCCN2C(=O)C=CC2=O)C1=O.

What is the InChIKey of 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid?

The InChIKey is IQNYBYUJNODHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O10S/c1-18(32)15-29-25(39)27(3,16-26(2,17-28)7-6-23(36)37)42-19-14-22(35)31(24(19)38)9-11-41-13-12-40-10-8-30-20(33)4-5-21(30)34/h4-5,18-19,32H,6-16H2,1-3H3,(H,29,39)(H,36,37).

What are the key properties of 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid?

4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid has a molecular weight of 610.69 g/mol, XLogP of -0.15, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 153283187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).