[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C32H44N2O7 — CID 145346365

About [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 145346365) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 145346365
• Molecular Formula: C32H44N2O7
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.31
• IUPAC Name: [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: C=C/C=C(\C=C)COC(=O)C(Cc1ccc(N2CCOCC2)cc1)OC(=O)C(CC1CC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44N2O7/c1-7-9-23(8-2)22-39-30(36)28(21-25-12-14-26(15-13-25)34-16-18-38-19-17-34)40-29(35)27(20-24-10-11-24)33(6)31(37)41-32(3,4)5/h7-9,12-15,24,27-28H,1-2,10-11,16-22H2,3-6H3/b23-9+
• InChIKey: FLSHKNXHNDUWFV-NUGSKGIGSA-N
• XLogP: 4.85
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 145346365) is [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is C=C/C=C(\C=C)COC(=O)C(Cc1ccc(N2CCOCC2)cc1)OC(=O)C(CC1CC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is FLSHKNXHNDUWFV-NUGSKGIGSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-7-9-23(8-2)22-39-30(36)28(21-25-12-14-26(15-13-25)34-16-18-38-19-17-34)40-29(35)27(20-24-10-11-24)33(6)31(37)41-32(3,4)5/h7-9,12-15,24,27-28H,1-2,10-11,16-22H2,3-6H3/b23-9+.

What are the key properties of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 568.71 g/mol, XLogP of 4.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 145346365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).