(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H33BrN2O2 — CID 100521035

About (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100521035) has the molecular formula C29H33BrN2O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100521035
• Molecular Formula: C29H33BrN2O2
• Molecular Weight: 521.50 g/mol
• Exact Mass: 520.17
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C29H33BrN2O2/c1-21(2)31-29(34)27(19-24-8-5-4-6-9-24)32(20-25-10-7-11-26(30)18-25)28(33)17-16-23-14-12-22(3)13-15-23/h4-15,18,21,27H,16-17,19-20H2,1-3H3,(H,31,34)/t27-/m0/s1
• InChIKey: MSRFRCJTKDOHGI-MHZLTWQESA-N
• XLogP: 5.85
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100521035) is (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is MSRFRCJTKDOHGI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33BrN2O2/c1-21(2)31-29(34)27(19-24-8-5-4-6-9-24)32(20-25-10-7-11-26(30)18-25)28(33)17-16-23-14-12-22(3)13-15-23/h4-15,18,21,27H,16-17,19-20H2,1-3H3,(H,31,34)/t27-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 521.50 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100521035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).