[(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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone

C37H36Br2N10O7S — CID 157248287

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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone

[(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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 157248287) has the molecular formula C37H36Br2N10O7S and a molecular weight of 924.63 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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone.

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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone
• PubChem CID: 157248287
• Molecular Formula: C37H36Br2N10O7S
• Molecular Weight: 924.63 g/mol
• Exact Mass: 922.09
• 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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](O)C[C@@H]1c1nc(Br)c2cnc3[nH]ccc3n12.CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
• InChI: InChI=1S/C23H22BrN5O5S.C14H14BrN5O2/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;1-7(21)19-6-8(22)4-10(19)14-18-12(15)11-5-17-13-9(20(11)14)2-3-16-13/h4-9,11,16,19H,10,12H2,1-3H3;2-3,5,8,10,16,22H,4,6H2,1H3/t16-,19-;8-,10-/m11/s1
• InChIKey: AWASODUKITYDHE-CJZQMOFPSA-N
• XLogP: 4.84
• TPSA: 202.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone?

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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone (CID 157248287) 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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone.

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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone?

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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O)C[C@@H]1c1nc(Br)c2cnc3[nH]ccc3n12.CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.

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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone?

The InChIKey is AWASODUKITYDHE-CJZQMOFPSA-N. The full InChI is InChI=1S/C23H22BrN5O5S.C14H14BrN5O2/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;1-7(21)19-6-8(22)4-10(19)14-18-12(15)11-5-17-13-9(20(11)14)2-3-16-13/h4-9,11,16,19H,10,12H2,1-3H3;2-3,5,8,10,16,22H,4,6H2,1H3/t16-,19-;8-,10-/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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone?

[(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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 924.63 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 14 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)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157248287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).