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

C28H31BrN2O2 — CID 100523241

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

(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100523241) has the molecular formula C28H31BrN2O2 and a molecular weight of 507.47 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100523241
• Molecular Formula: C28H31BrN2O2
• Molecular Weight: 507.47 g/mol
• Exact Mass: 506.16
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1cccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C28H31BrN2O2/c1-20(2)30-28(33)26(17-22-10-5-4-6-11-22)31(19-24-13-8-14-25(29)16-24)27(32)18-23-12-7-9-21(3)15-23/h4-16,20,26H,17-19H2,1-3H3,(H,30,33)/t26-/m0/s1
• InChIKey: SOMTVZJUWZOLMF-SANMLTNESA-N
• XLogP: 5.46
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100523241) is (2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1.

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

The InChIKey is SOMTVZJUWZOLMF-SANMLTNESA-N. The full InChI is InChI=1S/C28H31BrN2O2/c1-20(2)30-28(33)26(17-22-10-5-4-6-11-22)31(19-24-13-8-14-25(29)16-24)27(32)18-23-12-7-9-21(3)15-23/h4-16,20,26H,17-19H2,1-3H3,(H,30,33)/t26-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 507.47 g/mol, XLogP of 5.46, 9 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-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100523241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).