(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C36H40FN3O4S — CID 125110274

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125110274) has the molecular formula C36H40FN3O4S and a molecular weight of 629.80 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125110274
• Molecular Formula: C36H40FN3O4S
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.27
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H40FN3O4S/c1-4-27(3)38-36(42)34(24-28-16-8-6-9-17-28)39(25-30-19-12-14-22-32(30)37)35(41)26-40(33-23-15-13-18-29(33)5-2)45(43,44)31-20-10-7-11-21-31/h6-23,27,34H,4-5,24-26H2,1-3H3,(H,38,42)/t27-,34+/m0/s1
• InChIKey: UBIGWWAXUDTXIQ-NDOVKIIASA-N
• XLogP: 6.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125110274) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is UBIGWWAXUDTXIQ-NDOVKIIASA-N. The full InChI is InChI=1S/C36H40FN3O4S/c1-4-27(3)38-36(42)34(24-28-16-8-6-9-17-28)39(25-30-19-12-14-22-32(30)37)35(41)26-40(33-23-15-13-18-29(33)5-2)45(43,44)31-20-10-7-11-21-31/h6-23,27,34H,4-5,24-26H2,1-3H3,(H,38,42)/t27-,34+/m0/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 629.80 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125110274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).