tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate

C31H40BrN5O3 — CID 167866694

About tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate

tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate (PubChem CID 167866694) has the molecular formula C31H40BrN5O3 and a molecular weight of 610.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate
• PubChem CID: 167866694
• Molecular Formula: C31H40BrN5O3
• Molecular Weight: 610.60 g/mol
• Exact Mass: 609.23
• IUPAC Name: tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate
• SMILES: Cc1cc(-n2cc(CN3[C@H](C)CN(C(=O)c4ccc(C(C)(C)C(=O)OC(C)(C)C)cc4)C[C@@H]3C)nn2)ccc1Br
• InChI: InChI=1S/C31H40BrN5O3/c1-20-15-26(13-14-27(20)32)37-19-25(33-34-37)18-36-21(2)16-35(17-22(36)3)28(38)23-9-11-24(12-10-23)31(7,8)29(39)40-30(4,5)6/h9-15,19,21-22H,16-18H2,1-8H3/t21-,22+
• InChIKey: LCESPPISRPUYDU-SZPZYZBQSA-N
• XLogP: 5.69
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate (CID 167866694) is tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate is Cc1cc(-n2cc(CN3[C@H](C)CN(C(=O)c4ccc(C(C)(C)C(=O)OC(C)(C)C)cc4)C[C@@H]3C)nn2)ccc1Br.

What is the InChIKey of tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate?

The InChIKey is LCESPPISRPUYDU-SZPZYZBQSA-N. The full InChI is InChI=1S/C31H40BrN5O3/c1-20-15-26(13-14-27(20)32)37-19-25(33-34-37)18-36-21(2)16-35(17-22(36)3)28(38)23-9-11-24(12-10-23)31(7,8)29(39)40-30(4,5)6/h9-15,19,21-22H,16-18H2,1-8H3/t21-,22+.

What are the key properties of tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate?

tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate has a molecular weight of 610.60 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 167866694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).