[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C30H44BFN4O8 — CID 25255303

About [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 25255303) has the molecular formula C30H44BFN4O8 and a molecular weight of 618.51 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 25255303
• Molecular Formula: C30H44BFN4O8
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.32
• IUPAC Name: [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1CCCCOB1O)C(C)(C)C
• InChI: InChI=1S/C30H44BFN4O8/c1-29(2,3)24(34-27(39)44-30(4,5)6)26(38)36-16-19(14-22(36)25(37)33-23-12-7-8-13-42-31(23)41)43-28(40)35-15-18-10-9-11-21(32)20(18)17-35/h9-11,19,22-24,41H,7-8,12-17H2,1-6H3,(H,33,37)(H,34,39)/t19-,22+,23?,24-/m1/s1
• InChIKey: MPCVUXXQSQBMKQ-BJHOICRXSA-N
• XLogP: 2.89
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 25255303) is [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1CCCCOB1O)C(C)(C)C.

What is the InChIKey of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is MPCVUXXQSQBMKQ-BJHOICRXSA-N. The full InChI is InChI=1S/C30H44BFN4O8/c1-29(2,3)24(34-27(39)44-30(4,5)6)26(38)36-16-19(14-22(36)25(37)33-23-12-7-8-13-42-31(23)41)43-28(40)35-15-18-10-9-11-21(32)20(18)17-35/h9-11,19,22-24,41H,7-8,12-17H2,1-6H3,(H,33,37)(H,34,39)/t19-,22+,23?,24-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 618.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25255303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).