azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C40H58Br2N6O11 — CID 159923253

About azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 159923253) has the molecular formula C40H58Br2N6O11 and a molecular weight of 958.74 g/mol. Its IUPAC name is azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 159923253
• Molecular Formula: C40H58Br2N6O11
• Molecular Weight: 958.74 g/mol
• Exact Mass: 956.25
• IUPAC Name: azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1.CCOC(=O)[C@@](C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.N
• InChI: InChI=1S/C21H29BrN2O6.C19H26BrN3O5.H3N/c1-6-29-18(27)21(5,13-7-9-14(22)10-8-13)23-17(26)16-11-15(25)12-24(16)19(28)30-20(2,3)4;1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11;/h7-10,15-16,25H,6,11-12H2,1-5H3,(H,23,26);5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25);1H3/t15-,16+,21+;13-,14+,19+;/m11./s1
• InChIKey: TYKBMZFQFQCWBX-HTODYUJPSA-N
• XLogP: 4.51
• TPSA: 262.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 159923253) is azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1.CCOC(=O)[C@@](C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.N.

What is the InChIKey of azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?

The InChIKey is TYKBMZFQFQCWBX-HTODYUJPSA-N. The full InChI is InChI=1S/C21H29BrN2O6.C19H26BrN3O5.H3N/c1-6-29-18(27)21(5,13-7-9-14(22)10-8-13)23-17(26)16-11-15(25)12-24(16)19(28)30-20(2,3)4;1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11;/h7-10,15-16,25H,6,11-12H2,1-5H3,(H,23,26);5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25);1H3/t15-,16+,21+;13-,14+,19+;/m11./s1.

What are the key properties of azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?

azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 958.74 g/mol, XLogP of 4.51, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159923253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).