2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid

C38H48FN5O12S — CID 59493539

About 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid

2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid (PubChem CID 59493539) has the molecular formula C38H48FN5O12S and a molecular weight of 817.89 g/mol. Its IUPAC name is 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid
• PubChem CID: 59493539
• Molecular Formula: C38H48FN5O12S
• Molecular Weight: 817.89 g/mol
• Exact Mass: 817.30
• IUPAC Name: 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)O
• InChI: InChI=1S/C38H48FN5O12S/c1-5-25-19-38(25,34(48)42-57(51,52)31-13-7-6-12-29(31)40-14-17-53-15-9-16-54-23-32(45)46)41-33(47)30-18-26(21-44(30)36(50)56-37(2,3)4)55-35(49)43-20-24-10-8-11-28(39)27(24)22-43/h5-8,10-13,25-26,30,40H,1,9,14-23H2,2-4H3,(H,41,47)(H,42,48)(H,45,46)/t25-,26-,30+,38-/m1/s1
• InChIKey: UCWXMCHVIUQNSU-SYQKYISASA-N
• XLogP: 3.14
• TPSA: 219.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.89
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid?

The IUPAC name of 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid (CID 59493539) is 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid.

What is the SMILES notation for 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid?

The canonical SMILES for 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCOCCCOCC(=O)O.

What is the InChIKey of 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid?

The InChIKey is UCWXMCHVIUQNSU-SYQKYISASA-N. The full InChI is InChI=1S/C38H48FN5O12S/c1-5-25-19-38(25,34(48)42-57(51,52)31-13-7-6-12-29(31)40-14-17-53-15-9-16-54-23-32(45)46)41-33(47)30-18-26(21-44(30)36(50)56-37(2,3)4)55-35(49)43-20-24-10-8-11-28(39)27(24)22-43/h5-8,10-13,25-26,30,40H,1,9,14-23H2,2-4H3,(H,41,47)(H,42,48)(H,45,46)/t25-,26-,30+,38-/m1/s1.

What are the key properties of 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid?

2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid has a molecular weight of 817.89 g/mol, XLogP of 3.14, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid is sourced from PubChem (CID 59493539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).