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

C35H39N3O4S — CID 100657730

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

(2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100657730) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100657730
• Molecular Formula: C35H39N3O4S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.27
• IUPAC Name: (2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H39N3O4S/c1-26(2)30-17-19-31(20-18-30)38(43(41,42)32-21-15-27(3)16-22-32)25-34(39)37(24-29-13-9-6-10-14-29)33(35(40)36-4)23-28-11-7-5-8-12-28/h5-22,26,33H,23-25H2,1-4H3,(H,36,40)/t33-/m1/s1
• InChIKey: AQAAFUUZJSGHEB-MGBGTMOVSA-N
• XLogP: 5.70
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100657730) is (2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is AQAAFUUZJSGHEB-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-26(2)30-17-19-31(20-18-30)38(43(41,42)32-21-15-27(3)16-22-32)25-34(39)37(24-29-13-9-6-10-14-29)33(35(40)36-4)23-28-11-7-5-8-12-28/h5-22,26,33H,23-25H2,1-4H3,(H,36,40)/t33-/m1/s1.

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

(2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 597.78 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100657730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).