(2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C31H39N3O4S — CID 100728744

About (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100728744) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 100728744
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H39N3O4S/c1-7-29(31(36)32-22(2)3)33(20-26-11-9-8-10-12-26)30(35)21-34(27-18-24(5)17-25(6)19-27)39(37,38)28-15-13-23(4)14-16-28/h8-19,22,29H,7,20-21H2,1-6H3,(H,32,36)/t29-/m0/s1
• InChIKey: ASZLQJCLNSBDCX-LJAQVGFWSA-N
• XLogP: 5.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 100728744) is (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is ASZLQJCLNSBDCX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-7-29(31(36)32-22(2)3)33(20-26-11-9-8-10-12-26)30(35)21-34(27-18-24(5)17-25(6)19-27)39(37,38)28-15-13-23(4)14-16-28/h8-19,22,29H,7,20-21H2,1-6H3,(H,32,36)/t29-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

(2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 549.74 g/mol, XLogP of 5.14, 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-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100728744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).