12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid

C38H56FN5O10S — CID 91187789

About 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid

12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid (PubChem CID 91187789) has the molecular formula C38H56FN5O10S and a molecular weight of 793.96 g/mol. Its IUPAC name is 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid
• PubChem CID: 91187789
• Molecular Formula: C38H56FN5O10S
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.37
• IUPAC Name: 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)CNCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C38H56FN5O10S/c1-5-27-21-38(27,34(48)42-55(51,52)25-40-19-14-12-10-8-6-7-9-11-13-18-32(45)46)41-33(47)31-20-28(23-44(31)36(50)54-37(2,3)4)53-35(49)43-22-26-16-15-17-30(39)29(26)24-43/h5,15-17,27-28,31,40H,1,6-14,18-25H2,2-4H3,(H,41,47)(H,42,48)(H,45,46)/t27-,28-,31?,38-/m1/s1
• InChIKey: OIOUGVWAPXIBBN-ONZVXCIASA-N
• XLogP: 4.70
• TPSA: 200.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid?

The IUPAC name of 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid (CID 91187789) is 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid.

What is the SMILES notation for 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid?

The canonical SMILES for 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)CNCCCCCCCCCCCC(=O)O.

What is the InChIKey of 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid?

The InChIKey is OIOUGVWAPXIBBN-ONZVXCIASA-N. The full InChI is InChI=1S/C38H56FN5O10S/c1-5-27-21-38(27,34(48)42-55(51,52)25-40-19-14-12-10-8-6-7-9-11-13-18-32(45)46)41-33(47)31-20-28(23-44(31)36(50)54-37(2,3)4)53-35(49)43-22-26-16-15-17-30(39)29(26)24-43/h5,15-17,27-28,31,40H,1,6-14,18-25H2,2-4H3,(H,41,47)(H,42,48)(H,45,46)/t27-,28-,31?,38-/m1/s1.

What are the key properties of 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid?

12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid has a molecular weight of 793.96 g/mol, XLogP of 4.70, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(1R,2S)-2-ethenyl-1-[[(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoylmethylamino]dodecanoic acid is sourced from PubChem (CID 91187789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).