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

C28H30BrClN2O2 — CID 100522467

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

(2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100522467) has the molecular formula C28H30BrClN2O2 and a molecular weight of 541.92 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100522467
• Molecular Formula: C28H30BrClN2O2
• Molecular Weight: 541.92 g/mol
• Exact Mass: 540.12
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C28H30BrClN2O2/c1-20(2)31-28(34)26(18-21-9-4-3-5-10-21)32(19-22-11-8-13-24(29)17-22)27(33)16-15-23-12-6-7-14-25(23)30/h3-14,17,20,26H,15-16,18-19H2,1-2H3,(H,31,34)/t26-/m0/s1
• InChIKey: VXIFGSVMYSLXMM-SANMLTNESA-N
• XLogP: 6.20
• 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	541.92
LogP ≤ 5	6.20
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-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100522467) is (2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl.

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

The InChIKey is VXIFGSVMYSLXMM-SANMLTNESA-N. The full InChI is InChI=1S/C28H30BrClN2O2/c1-20(2)31-28(34)26(18-21-9-4-3-5-10-21)32(19-22-11-8-13-24(29)17-22)27(33)16-15-23-12-6-7-14-25(23)30/h3-14,17,20,26H,15-16,18-19H2,1-2H3,(H,31,34)/t26-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 541.92 g/mol, XLogP of 6.20, 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-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100522467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).