(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C28H32IN3O4S — CID 100533324

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100533324) has the molecular formula C28H32IN3O4S and a molecular weight of 633.55 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
• PubChem CID: 100533324
• Molecular Formula: C28H32IN3O4S
• Molecular Weight: 633.55 g/mol
• Exact Mass: 633.12
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H32IN3O4S/c1-3-19-30-28(34)22(2)31(20-18-23-10-6-4-7-11-23)27(33)21-32(25-16-14-24(29)15-17-25)37(35,36)26-12-8-5-9-13-26/h4-17,22H,3,18-21H2,1-2H3,(H,30,34)/t22-/m1/s1
• InChIKey: FDDITSDKPYLNRN-JOCHJYFZSA-N
• XLogP: 4.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100533324) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?

The InChIKey is FDDITSDKPYLNRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32IN3O4S/c1-3-19-30-28(34)22(2)31(20-18-23-10-6-4-7-11-23)27(33)21-32(25-16-14-24(29)15-17-25)37(35,36)26-12-8-5-9-13-26/h4-17,22H,3,18-21H2,1-2H3,(H,30,34)/t22-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 633.55 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100533324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).