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

C28H31ClN2O2 — CID 100506714

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

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100506714) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100506714
• Molecular Formula: C28H31ClN2O2
• Molecular Weight: 463.02 g/mol
• Exact Mass: 462.21
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C28H31ClN2O2/c1-20(2)30-28(33)26(17-22-10-5-4-6-11-22)31(19-23-13-15-25(29)16-14-23)27(32)18-24-12-8-7-9-21(24)3/h4-16,20,26H,17-19H2,1-3H3,(H,30,33)/t26-/m0/s1
• InChIKey: QZIYBZOEYJCKPX-SANMLTNESA-N
• XLogP: 5.36
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100506714) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccccc1CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C.

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

The InChIKey is QZIYBZOEYJCKPX-SANMLTNESA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-20(2)30-28(33)26(17-22-10-5-4-6-11-22)31(19-23-13-15-25(29)16-14-23)27(32)18-24-12-8-7-9-21(24)3/h4-16,20,26H,17-19H2,1-3H3,(H,30,33)/t26-/m0/s1.

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

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 463.02 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100506714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).