3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide

C27H46N4O10 — CID 129203275

About 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide

3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide (PubChem CID 129203275) has the molecular formula C27H46N4O10 and a molecular weight of 586.68 g/mol. Its IUPAC name is 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide.

Molecular Properties

• Compound Name: 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
• PubChem CID: 129203275
• Molecular Formula: C27H46N4O10
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.32
• IUPAC Name: 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
• SMILES: CC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN(C)C(=O)/C=C\C=O)C(C)C
• InChI: InChI=1S/C27H46N4O10/c1-21(2)26(27(37)29-20-22(3)33)30-24(35)8-12-38-14-16-40-18-19-41-17-15-39-13-9-28-23(34)7-10-31(4)25(36)6-5-11-32/h5-6,11,21,26H,7-10,12-20H2,1-4H3,(H,28,34)(H,29,37)(H,30,35)/b6-5-
• InChIKey: XFAUDYNAKVOVEE-WAYWQWQTSA-N
• XLogP: -0.99
• TPSA: 178.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?

The IUPAC name of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide (CID 129203275) is 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide.

What is the SMILES notation for 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?

The canonical SMILES for 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide is CC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN(C)C(=O)/C=C\C=O)C(C)C.

What is the InChIKey of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?

The InChIKey is XFAUDYNAKVOVEE-WAYWQWQTSA-N. The full InChI is InChI=1S/C27H46N4O10/c1-21(2)26(27(37)29-20-22(3)33)30-24(35)8-12-38-14-16-40-18-19-41-17-15-39-13-9-28-23(34)7-10-31(4)25(36)6-5-11-32/h5-6,11,21,26H,7-10,12-20H2,1-4H3,(H,28,34)(H,29,37)(H,30,35)/b6-5-.

What are the key properties of 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?

3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide has a molecular weight of 586.68 g/mol, XLogP of -0.99, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide is sourced from PubChem (CID 129203275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).