ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane

C31H50N4O8 — CID 145381703

About ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane

ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane (PubChem CID 145381703) has the molecular formula C31H50N4O8 and a molecular weight of 606.76 g/mol. Its IUPAC name is ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane.

Molecular Properties

• Compound Name: ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
• PubChem CID: 145381703
• Molecular Formula: C31H50N4O8
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.36
• IUPAC Name: ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
• SMILES: CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(CO)NC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1.CC(C)C
• InChI: InChI=1S/C25H34N4O8.C4H10.C2H6/c1-16-12-23(34)29(25(16)36)11-5-3-4-6-21(32)28-20(14-30)24(35)26-13-22(33)27-19-9-7-18(8-10-19)15-37-17(2)31;1-4(2)3;1-2/h7-10,16,20,30H,3-6,11-15H2,1-2H3,(H,26,35)(H,27,33)(H,28,32);4H,1-3H3;1-2H3
• InChIKey: HTDAGWQISZWJRB-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane?

The IUPAC name of ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane (CID 145381703) is ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane.

What is the SMILES notation for ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane?

The canonical SMILES for ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane is CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(CO)NC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1.CC(C)C.

What is the InChIKey of ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane?

The InChIKey is HTDAGWQISZWJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O8.C4H10.C2H6/c1-16-12-23(34)29(25(16)36)11-5-3-4-6-21(32)28-20(14-30)24(35)26-13-22(33)27-19-9-7-18(8-10-19)15-37-17(2)31;1-4(2)3;1-2/h7-10,16,20,30H,3-6,11-15H2,1-2H3,(H,26,35)(H,27,33)(H,28,32);4H,1-3H3;1-2H3.

What are the key properties of ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane?

ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane has a molecular weight of 606.76 g/mol, XLogP of 2.93, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane is sourced from PubChem (CID 145381703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).