methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate

C33H51N3O14S — CID 160901717

About methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate

methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate (PubChem CID 160901717) has the molecular formula C33H51N3O14S and a molecular weight of 745.84 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate
• PubChem CID: 160901717
• Molecular Formula: C33H51N3O14S
• Molecular Weight: 745.84 g/mol
• Exact Mass: 745.31
• IUPAC Name: methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCOCCOCCC(=O)OC.COC(=O)CCOCCOCC=O
• InChI: InChI=1S/C25H37N3O9S.C8H14O5/c1-6-18-17-25(18,27-23(31)37-24(2,3)4)22(30)28-38(32,33)20-10-8-7-9-19(20)26-12-14-36-16-15-35-13-11-21(29)34-5;1-11-8(10)2-4-12-6-7-13-5-3-9/h6-10,18,26H,1,11-17H2,2-5H3,(H,27,31)(H,28,30);3H,2,4-7H2,1H3/t18-,25-;/m1./s1
• InChIKey: SPPBCBPLNQZLHO-IISBEVRKSA-N
• XLogP: 1.75
• TPSA: 220.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.84
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate (CID 160901717) is methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate is C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCOCCOCCC(=O)OC.COC(=O)CCOCCOCC=O.

What is the InChIKey of methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate?

The InChIKey is SPPBCBPLNQZLHO-IISBEVRKSA-N. The full InChI is InChI=1S/C25H37N3O9S.C8H14O5/c1-6-18-17-25(18,27-23(31)37-24(2,3)4)22(30)28-38(32,33)20-10-8-7-9-19(20)26-12-14-36-16-15-35-13-11-21(29)34-5;1-11-8(10)2-4-12-6-7-13-5-3-9/h6-10,18,26H,1,11-17H2,2-5H3,(H,27,31)(H,28,30);3H,2,4-7H2,1H3/t18-,25-;/m1./s1.

What are the key properties of methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate?

methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate has a molecular weight of 745.84 g/mol, XLogP of 1.75, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate is sourced from PubChem (CID 160901717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).