(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C37H43N3O5S2 — CID 125108479

About (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125108479) has the molecular formula C37H43N3O5S2 and a molecular weight of 673.90 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125108479
• Molecular Formula: C37H43N3O5S2
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.26
• IUPAC Name: (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C37H43N3O5S2/c1-5-28(3)38-37(42)35(25-29-13-9-7-10-14-29)39(26-30-15-11-8-12-16-30)36(41)27-40(31-17-19-32(20-18-31)45-6-2)47(43,44)34-23-21-33(46-4)22-24-34/h7-24,28,35H,5-6,25-27H2,1-4H3,(H,38,42)/t28-,35+/m0/s1
• InChIKey: PEURYHZUGGGJON-JADSYQMUSA-N
• XLogP: 6.56
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.90
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125108479) is (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is PEURYHZUGGGJON-JADSYQMUSA-N. The full InChI is InChI=1S/C37H43N3O5S2/c1-5-28(3)38-37(42)35(25-29-13-9-7-10-14-29)39(26-30-15-11-8-12-16-30)36(41)27-40(31-17-19-32(20-18-31)45-6-2)47(43,44)34-23-21-33(46-4)22-24-34/h7-24,28,35H,5-6,25-27H2,1-4H3,(H,38,42)/t28-,35+/m0/s1.

What are the key properties of (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 673.90 g/mol, XLogP of 6.56, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125108479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).