(2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C37H43N3O4S — CID 100580515

About (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100580515) has the molecular formula C37H43N3O4S and a molecular weight of 625.84 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100580515
• Molecular Formula: C37H43N3O4S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.30
• IUPAC Name: (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H43N3O4S/c1-5-6-21-38-37(42)35(25-31-13-9-7-10-14-31)39(26-32-15-11-8-12-16-32)36(41)27-40(33-23-29(3)22-30(4)24-33)45(43,44)34-19-17-28(2)18-20-34/h7-20,22-24,35H,5-6,21,25-27H2,1-4H3,(H,38,42)/t35-/m1/s1
• InChIKey: GSYMRYLBAVVQJQ-PGUFJCEWSA-N
• XLogP: 6.36
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100580515) is (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

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

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

What is the InChIKey of (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is GSYMRYLBAVVQJQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H43N3O4S/c1-5-6-21-38-37(42)35(25-31-13-9-7-10-14-31)39(26-32-15-11-8-12-16-32)36(41)27-40(33-23-29(3)22-30(4)24-33)45(43,44)34-19-17-28(2)18-20-34/h7-20,22-24,35H,5-6,21,25-27H2,1-4H3,(H,38,42)/t35-/m1/s1.

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

(2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 625.84 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100580515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).