[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C27H30FN5O9S — CID 25114752

About [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 25114752) has the molecular formula C27H30FN5O9S and a molecular weight of 619.63 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 25114752
• Molecular Formula: C27H30FN5O9S
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.17
• IUPAC Name: [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C1COC(=O)N1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C27H30FN5O9S/c1-2-15-9-27(15,24(36)31-43(39,40)17-6-7-17)30-22(34)21-8-16(11-33(21)23(35)20-13-41-25(37)29-20)42-26(38)32-10-14-4-3-5-19(28)18(14)12-32/h2-5,15-17,20-21H,1,6-13H2,(H,29,37)(H,30,34)(H,31,36)/t15-,16-,20?,21+,27-/m1/s1
• InChIKey: RXPHKZXZZCCGEO-PLLRYEKMSA-N
• XLogP: 0.03
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 25114752) is [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C1COC(=O)N1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is RXPHKZXZZCCGEO-PLLRYEKMSA-N. The full InChI is InChI=1S/C27H30FN5O9S/c1-2-15-9-27(15,24(36)31-43(39,40)17-6-7-17)30-22(34)21-8-16(11-33(21)23(35)20-13-41-25(37)29-20)42-26(38)32-10-14-4-3-5-19(28)18(14)12-32/h2-5,15-17,20-21H,1,6-13H2,(H,29,37)(H,30,34)(H,31,36)/t15-,16-,20?,21+,27-/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 619.63 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25114752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).