[(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate

C53H62BBrCl2F2N2O9S — CID 160741167

About [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate

[(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate (PubChem CID 160741167) has the molecular formula C53H62BBrCl2F2N2O9S and a molecular weight of 1102.77 g/mol. Its IUPAC name is [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate.

Molecular Properties

• Compound Name: [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate
• PubChem CID: 160741167
• Molecular Formula: C53H62BBrCl2F2N2O9S
• Molecular Weight: 1102.77 g/mol
• Exact Mass: 1100.28
• IUPAC Name: [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate
• SMILES: CCOC(=O)[C@@H](C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CC(CCO)C1.CCOC(=O)[C@H](COS(=O)(=O)c1ccc(Br)cc1)C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1
• InChI: InChI=1S/C28H30BBrClFO6S.C25H32ClFN2O3/c1-3-37-28(33)22(18-38-39(35,36)25-11-8-23(30)9-12-25)15-20(17-29(2)34)14-19-4-6-21(7-5-19)26-16-24(31)10-13-27(26)32;1-2-32-25(31)20(16-29-14-18(15-29)9-10-30)12-22(28)11-17-3-5-19(6-4-17)23-13-21(26)7-8-24(23)27/h4-13,16,20,22,34H,3,14-15,17-18H2,1-2H3;3-8,13,18,20,22,30H,2,9-12,14-16,28H2,1H3/t2*20-,22+/m10/s1
• InChIKey: RVPHWUOZUPVLOX-IWONEHLMSA-N
• XLogP: 10.56
• TPSA: 165.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.77
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate?

The IUPAC name of [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate (CID 160741167) is [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate.

What is the SMILES notation for [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate?

The canonical SMILES for [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate is CCOC(=O)[C@@H](C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CC(CCO)C1.CCOC(=O)[C@H](COS(=O)(=O)c1ccc(Br)cc1)C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1.

What is the InChIKey of [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate?

The InChIKey is RVPHWUOZUPVLOX-IWONEHLMSA-N. The full InChI is InChI=1S/C28H30BBrClFO6S.C25H32ClFN2O3/c1-3-37-28(33)22(18-38-39(35,36)25-11-8-23(30)9-12-25)15-20(17-29(2)34)14-19-4-6-21(7-5-19)26-16-24(31)10-13-27(26)32;1-2-32-25(31)20(16-29-14-18(15-29)9-10-30)12-22(28)11-17-3-5-19(6-4-17)23-13-21(26)7-8-24(23)27/h4-13,16,20,22,34H,3,14-15,17-18H2,1-2H3;3-8,13,18,20,22,30H,2,9-12,14-16,28H2,1H3/t2*20-,22+/m10/s1.

What are the key properties of [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate?

[(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate has a molecular weight of 1102.77 g/mol, XLogP of 10.56, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate is sourced from PubChem (CID 160741167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).