(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C33H43N3O4S — CID 125090671

About (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125090671) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125090671
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C33H43N3O4S/c1-24(2)21-34-33(38)31(20-27-12-8-7-9-13-27)35(22-28-18-16-26(5)17-19-28)32(37)23-36(41(6,39)40)30-15-11-10-14-29(30)25(3)4/h7-19,24-25,31H,20-23H2,1-6H3,(H,34,38)/t31-/m1/s1
• InChIKey: ZZJJFMVIDFLQOI-WJOKGBTCSA-N
• XLogP: 5.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125090671) is (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1.

What is the InChIKey of (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is ZZJJFMVIDFLQOI-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-24(2)21-34-33(38)31(20-27-12-8-7-9-13-27)35(22-28-18-16-26(5)17-19-28)32(37)23-36(41(6,39)40)30-15-11-10-14-29(30)25(3)4/h7-19,24-25,31H,20-23H2,1-6H3,(H,34,38)/t31-/m1/s1.

What are the key properties of (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 577.79 g/mol, XLogP of 5.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125090671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).