barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride

C32H44BaN6O5 — CID 175918938

About barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride

barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride (PubChem CID 175918938) has the molecular formula C32H44BaN6O5 and a molecular weight of 730.07 g/mol. Its IUPAC name is barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride.

Molecular Properties

• Compound Name: barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride
• PubChem CID: 175918938
• Molecular Formula: C32H44BaN6O5
• Molecular Weight: 730.07 g/mol
• Exact Mass: 730.24
• IUPAC Name: barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride
• SMILES: [Ba+2].[CH2-][C@H]1C[C@@H](Oc2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3nc(C(C)(C)c4ccccc4)no3)n2)CN1C(=O)OC(C)(C)C.[H-]
• InChI: InChI=1S/C32H43N6O5.Ba.H/c1-20-17-23(19-38(20)30(39)42-31(3,4)5)41-26-18-25(40-21(2)24-15-12-16-37(24)8)33-27(34-26)28-35-29(36-43-28)32(6,7)22-13-10-9-11-14-22;;/h9-11,13-14,18,20-21,23-24H,1,12,15-17,19H2,2-8H3;;/q-1;+2;-1/t20-,21-,23+,24-;;/m0../s1
• InChIKey: RGKWBBAQCIJOMA-LQRICSPPSA-N
• XLogP: 5.04
• TPSA: 115.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.07
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride?

The IUPAC name of barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride (CID 175918938) is barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride.

What is the SMILES notation for barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride?

The canonical SMILES for barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride is [Ba+2].[CH2-][C@H]1C[C@@H](Oc2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3nc(C(C)(C)c4ccccc4)no3)n2)CN1C(=O)OC(C)(C)C.[H-].

What is the InChIKey of barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride?

The InChIKey is RGKWBBAQCIJOMA-LQRICSPPSA-N. The full InChI is InChI=1S/C32H43N6O5.Ba.H/c1-20-17-23(19-38(20)30(39)42-31(3,4)5)41-26-18-25(40-21(2)24-15-12-16-37(24)8)33-27(34-26)28-35-29(36-43-28)32(6,7)22-13-10-9-11-14-22;;/h9-11,13-14,18,20-21,23-24H,1,12,15-17,19H2,2-8H3;;/q-1;+2;-1/t20-,21-,23+,24-;;/m0../s1.

What are the key properties of barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride?

barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride has a molecular weight of 730.07 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for barium(2+);tert-butyl (2S,4R)-2-methanidyl-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;hydride is sourced from PubChem (CID 175918938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).