ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate

C33H43BrN2O6 — CID 156529217

About ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 156529217) has the molecular formula C33H43BrN2O6 and a molecular weight of 643.62 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 156529217
• Molecular Formula: C33H43BrN2O6
• Molecular Weight: 643.62 g/mol
• Exact Mass: 642.23
• IUPAC Name: ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H](C(C)(C)C)[C@H](OCc2cc(C3CCC3)cnc2OC)[C@H](c2ccccc2Br)N1C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C33H43BrN2O6/c1-6-40-32(38)28-26(33(2,3)4)29(42-19-22-17-21(20-11-9-12-20)18-35-30(22)39-5)27(23-13-7-8-14-24(23)34)36(28)31(37)25-15-10-16-41-25/h7-8,13-14,17-18,20,25-29H,6,9-12,15-16,19H2,1-5H3/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: DLYATPSVQJCDHC-ZIUUJSQJSA-N
• XLogP: 6.36
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate (CID 156529217) is ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C(C)(C)C)[C@H](OCc2cc(C3CCC3)cnc2OC)[C@H](c2ccccc2Br)N1C(=O)[C@@H]1CCCO1.

What is the InChIKey of ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is DLYATPSVQJCDHC-ZIUUJSQJSA-N. The full InChI is InChI=1S/C33H43BrN2O6/c1-6-40-32(38)28-26(33(2,3)4)29(42-19-22-17-21(20-11-9-12-20)18-35-30(22)39-5)27(23-13-7-8-14-24(23)34)36(28)31(37)25-15-10-16-41-25/h7-8,13-14,17-18,20,25-29H,6,9-12,15-16,19H2,1-5H3/t25-,26-,27-,28-,29-/m0/s1.

What are the key properties of ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate?

ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 643.62 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 156529217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).