(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H33BrN2O2 — CID 100527681

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100527681) has the molecular formula C29H33BrN2O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100527681
• Molecular Formula: C29H33BrN2O2
• Molecular Weight: 521.50 g/mol
• Exact Mass: 520.17
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C29H33BrN2O2/c1-20(2)31-29(34)27(17-23-8-6-5-7-9-23)32(19-24-12-14-26(30)15-13-24)28(33)18-25-16-21(3)10-11-22(25)4/h5-16,20,27H,17-19H2,1-4H3,(H,31,34)/t27-/m0/s1
• InChIKey: REXFYBSDWCSPBD-MHZLTWQESA-N
• XLogP: 5.77
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100527681) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(C)c(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is REXFYBSDWCSPBD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33BrN2O2/c1-20(2)31-29(34)27(17-23-8-6-5-7-9-23)32(19-24-12-14-26(30)15-13-24)28(33)18-25-16-21(3)10-11-22(25)4/h5-16,20,27H,17-19H2,1-4H3,(H,31,34)/t27-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 521.50 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100527681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).