(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H35Cl2N3O4S — CID 125065685

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125065685) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125065685
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-5-23-13-9-10-14-27(23)35(40(4,38)39)20-29(36)34(19-24-15-16-25(31)18-26(24)32)28(30(37)33-21(2)3)17-22-11-7-6-8-12-22/h6-16,18,21,28H,5,17,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1
• InChIKey: DTCUQBDMCJRCPM-MUUNZHRXSA-N
• XLogP: 5.49
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125065685) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is DTCUQBDMCJRCPM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-5-23-13-9-10-14-27(23)35(40(4,38)39)20-29(36)34(19-24-15-16-25(31)18-26(24)32)28(30(37)33-21(2)3)17-22-11-7-6-8-12-22/h6-16,18,21,28H,5,17,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1.

What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 604.60 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125065685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).