(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide

C37H43N3O5S — CID 125091390

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide (PubChem CID 125091390) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
• PubChem CID: 125091390
• Molecular Formula: C37H43N3O5S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.29
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H43N3O5S/c1-6-29(5)38-37(42)35(7-2)39(25-30-17-13-27(3)14-18-30)36(41)26-40(46(43,44)34-23-15-28(4)16-24-34)31-19-21-33(22-20-31)45-32-11-9-8-10-12-32/h8-24,29,35H,6-7,25-26H2,1-5H3,(H,38,42)/t29-,35-/m0/s1
• InChIKey: MJWPPFGOVBJKQV-YTWZBVJHSA-N
• XLogP: 7.01
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide (CID 125091390) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?

The InChIKey is MJWPPFGOVBJKQV-YTWZBVJHSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-6-29(5)38-37(42)35(7-2)39(25-30-17-13-27(3)14-18-30)36(41)26-40(46(43,44)34-23-15-28(4)16-24-34)31-19-21-33(22-20-31)45-32-11-9-8-10-12-32/h8-24,29,35H,6-7,25-26H2,1-5H3,(H,38,42)/t29-,35-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide has a molecular weight of 641.83 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125091390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).