[(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid

C53H56BBrN10O11S — CID 160784185

About [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid

[(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid (PubChem CID 160784185) has the molecular formula C53H56BBrN10O11S and a molecular weight of 1131.87 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid
• PubChem CID: 160784185
• Molecular Formula: C53H56BBrN10O11S
• Molecular Weight: 1131.87 g/mol
• Exact Mass: 1130.31
• IUPAC Name: [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid
• SMILES: CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.COCc1ccc(-c2nc([C@H]3C[C@@H](O)CN3C(C)=O)n3c2cnc2[nH]ccc23)cc1.COCc1ccc(B(O)O)cc1
• InChI: InChI=1S/C23H22BrN5O5S.C22H23N5O3.C8H11BO3/c1-13-4-6-17(7-5-13)35(32,33)28-9-8-18-22(28)25-11-20-21(24)26-23(29(18)20)19-10-16(34-15(3)31)12-27(19)14(2)30;1-13(28)26-11-16(29)9-18(26)22-25-20(15-5-3-14(4-6-15)12-30-2)19-10-24-21-17(27(19)22)7-8-23-21;1-12-6-7-2-4-8(5-3-7)9(10)11/h4-9,11,16,19H,10,12H2,1-3H3;3-8,10,16,18,23,29H,9,11-12H2,1-2H3;2-5,10-11H,6H2,1H3/t16-,19-;16-,18-;/m11./s1
• InChIKey: SAZINXATMCSICN-SYEKLDLTSA-N
• XLogP: 5.41
• TPSA: 261.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.87
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid?

The IUPAC name of [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid (CID 160784185) is [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid is CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.COCc1ccc(-c2nc([C@H]3C[C@@H](O)CN3C(C)=O)n3c2cnc2[nH]ccc23)cc1.COCc1ccc(B(O)O)cc1.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid?

The InChIKey is SAZINXATMCSICN-SYEKLDLTSA-N. The full InChI is InChI=1S/C23H22BrN5O5S.C22H23N5O3.C8H11BO3/c1-13-4-6-17(7-5-13)35(32,33)28-9-8-18-22(28)25-11-20-21(24)26-23(29(18)20)19-10-16(34-15(3)31)12-27(19)14(2)30;1-13(28)26-11-16(29)9-18(26)22-25-20(15-5-3-14(4-6-15)12-30-2)19-10-24-21-17(27(19)22)7-8-23-21;1-12-6-7-2-4-8(5-3-7)9(10)11/h4-9,11,16,19H,10,12H2,1-3H3;3-8,10,16,18,23,29H,9,11-12H2,1-2H3;2-5,10-11H,6H2,1H3/t16-,19-;16-,18-;/m11./s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid?

[(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid has a molecular weight of 1131.87 g/mol, XLogP of 5.41, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methoxymethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;[4-(methoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 160784185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).