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

C38H45N3O5S — CID 125108544

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125108544) has the molecular formula C38H45N3O5S and a molecular weight of 655.86 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125108544
• Molecular Formula: C38H45N3O5S
• Molecular Weight: 655.86 g/mol
• Exact Mass: 655.31
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C38H45N3O5S/c1-6-30(5)39-38(43)35(25-31-16-9-8-10-17-31)40(26-32-18-12-11-15-29(32)4)37(42)27-41(34-19-13-14-20-36(34)46-7-2)47(44,45)33-23-21-28(3)22-24-33/h8-24,30,35H,6-7,25-27H2,1-5H3,(H,39,43)/t30-,35+/m1/s1
• InChIKey: PHTQISHQOCHFBE-BIMVPBQRSA-N
• XLogP: 6.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.86
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125108544) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is PHTQISHQOCHFBE-BIMVPBQRSA-N. The full InChI is InChI=1S/C38H45N3O5S/c1-6-30(5)39-38(43)35(25-31-16-9-8-10-17-31)40(26-32-18-12-11-15-29(32)4)37(42)27-41(34-19-13-14-20-36(34)46-7-2)47(44,45)33-23-21-28(3)22-24-33/h8-24,30,35H,6-7,25-27H2,1-5H3,(H,39,43)/t30-,35+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 655.86 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125108544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).