[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate

C29H34BrNO2 — CID 10720421

About [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate

[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate (PubChem CID 10720421) has the molecular formula C29H34BrNO2 and a molecular weight of 508.50 g/mol. Its IUPAC name is [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate
• PubChem CID: 10720421
• Molecular Formula: C29H34BrNO2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 507.18
• IUPAC Name: [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate
• SMILES: CCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1Br)Cc1c(C)cc(C)cc1C
• InChI: InChI=1S/C29H34BrNO2/c1-6-28(32)33-29(24-12-8-7-9-13-24)23(5)31(18-25-14-10-11-15-27(25)30)19-26-21(3)16-20(2)17-22(26)4/h7-17,23,29H,6,18-19H2,1-5H3/t23-,29-/m0/s1
• InChIKey: GAPFFNXAWGBZOE-IADCTJSHSA-N
• XLogP: 7.46
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate?

The IUPAC name of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate (CID 10720421) is [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate.

What is the SMILES notation for [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate?

The canonical SMILES for [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate is CCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1Br)Cc1c(C)cc(C)cc1C.

What is the InChIKey of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate?

The InChIKey is GAPFFNXAWGBZOE-IADCTJSHSA-N. The full InChI is InChI=1S/C29H34BrNO2/c1-6-28(32)33-29(24-12-8-7-9-13-24)23(5)31(18-25-14-10-11-15-27(25)30)19-26-21(3)16-20(2)17-22(26)4/h7-17,23,29H,6,18-19H2,1-5H3/t23-,29-/m0/s1.

What are the key properties of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate?

[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate has a molecular weight of 508.50 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate is sourced from PubChem (CID 10720421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).