5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide

C30H46N4O9S — CID 160786863

About 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide

5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide (PubChem CID 160786863) has the molecular formula C30H46N4O9S and a molecular weight of 638.78 g/mol. Its IUPAC name is 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide
• PubChem CID: 160786863
• Molecular Formula: C30H46N4O9S
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.30
• IUPAC Name: 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide
• SMILES: CC(=O)CCCSCCC(=O)C(C)NC(=O)C(C)CC(=O)C(C)NC(=O)CCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C30H46N4O9S/c1-20(30(42)33-22(3)24(36)12-18-44-17-6-7-21(2)35)19-25(37)23(4)32-27(39)8-5-15-43-16-13-31-26(38)11-14-34-28(40)9-10-29(34)41/h9-10,20,22-23H,5-8,11-19H2,1-4H3,(H,31,38)(H,32,39)(H,33,42)
• InChIKey: JPPHTJYKUNLTMM-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 185.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide?

The IUPAC name of 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide (CID 160786863) is 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide.

What is the SMILES notation for 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide?

The canonical SMILES for 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide is CC(=O)CCCSCCC(=O)C(C)NC(=O)C(C)CC(=O)C(C)NC(=O)CCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide?

The InChIKey is JPPHTJYKUNLTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O9S/c1-20(30(42)33-22(3)24(36)12-18-44-17-6-7-21(2)35)19-25(37)23(4)32-27(39)8-5-15-43-16-13-31-26(38)11-14-34-28(40)9-10-29(34)41/h9-10,20,22-23H,5-8,11-19H2,1-4H3,(H,31,38)(H,32,39)(H,33,42).

What are the key properties of 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide?

5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide has a molecular weight of 638.78 g/mol, XLogP of 0.88, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]butanoylamino]-2-methyl-4-oxo-N-[3-oxo-5-(4-oxopentylsulfanyl)pentan-2-yl]hexanamide is sourced from PubChem (CID 160786863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).