[(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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

C48H49BrN10O10S2 — CID 159385220

About [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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

[(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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 (PubChem CID 159385220) has the molecular formula C48H49BrN10O10S2 and a molecular weight of 1070.02 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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
• PubChem CID: 159385220
• Molecular Formula: C48H49BrN10O10S2
• Molecular Weight: 1070.02 g/mol
• Exact Mass: 1068.23
• IUPAC Name: [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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
• SMILES: CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2ncc3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
• InChI: InChI=1S/C24H24BrN5O5S.C24H25N5O5S/c1-13-5-7-18(8-6-13)36(33,34)29-11-14(2)21-24(29)26-10-20-22(25)27-23(30(20)21)19-9-17(35-16(4)32)12-28(19)15(3)31;1-14-5-7-20(8-6-14)35(32,33)28-12-15(2)22-24(28)26-11-18-10-25-23(29(18)22)21-9-19(34-17(4)31)13-27(21)16(3)30/h5-8,10-11,17,19H,9,12H2,1-4H3;5-8,10-12,19,21H,9,13H2,1-4H3/t17-,19-;19-,21-/m11/s1
• InChIKey: LLKFIUZXBOWBJU-ZKYHELMVSA-N
• XLogP: 6.29
• TPSA: 231.74 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.02
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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?

The IUPAC name of [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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 (CID 159385220) is [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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 is CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2ncc3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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?

The InChIKey is LLKFIUZXBOWBJU-ZKYHELMVSA-N. The full InChI is InChI=1S/C24H24BrN5O5S.C24H25N5O5S/c1-13-5-7-18(8-6-13)36(33,34)29-11-14(2)21-24(29)26-10-20-22(25)27-23(30(20)21)19-9-17(35-16(4)32)12-28(19)15(3)31;1-14-5-7-20(8-6-14)35(32,33)28-12-15(2)22-24(28)26-11-18-10-25-23(29(18)22)21-9-19(34-17(4)31)13-27(21)16(3)30/h5-8,10-11,17,19H,9,12H2,1-4H3;5-8,10-12,19,21H,9,13H2,1-4H3/t17-,19-;19-,21-/m11/s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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?

[(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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 has a molecular weight of 1070.02 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[10-bromo-3-methyl-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;[(3R,5R)-1-acetyl-5-[3-methyl-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 is sourced from PubChem (CID 159385220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).