(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C30H37N3O4S — CID 100728621

About (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100728621) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 100728621
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H37N3O4S/c1-6-27(30(35)31-22(2)3)32(20-25-13-8-7-9-14-25)29(34)21-33(28-15-11-10-12-24(28)5)38(36,37)26-18-16-23(4)17-19-26/h7-19,22,27H,6,20-21H2,1-5H3,(H,31,35)/t27-/m0/s1
• InChIKey: SDUBWTMQEOJTRZ-MHZLTWQESA-N
• XLogP: 4.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 100728621) is (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is SDUBWTMQEOJTRZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-6-27(30(35)31-22(2)3)32(20-25-13-8-7-9-14-25)29(34)21-33(28-15-11-10-12-24(28)5)38(36,37)26-18-16-23(4)17-19-26/h7-19,22,27H,6,20-21H2,1-5H3,(H,31,35)/t27-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 535.71 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100728621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).