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

C28H30Cl2FN3O4S — CID 100530840

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

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100530840) has the molecular formula C28H30Cl2FN3O4S and a molecular weight of 594.54 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100530840
• Molecular Formula: C28H30Cl2FN3O4S
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.13
• IUPAC Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O
• InChI: InChI=1S/C28H30Cl2FN3O4S/c1-19(2)32-28(36)26(15-20-9-5-4-6-10-20)33(17-21-13-14-22(29)16-23(21)30)27(35)18-34(39(3,37)38)25-12-8-7-11-24(25)31/h4-14,16,19,26H,15,17-18H2,1-3H3,(H,32,36)/t26-/m1/s1
• InChIKey: JMSSRNJJOQFWHG-AREMUKBSSA-N
• XLogP: 5.06
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	5.06
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-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100530840) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O.

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

The InChIKey is JMSSRNJJOQFWHG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O4S/c1-19(2)32-28(36)26(15-20-9-5-4-6-10-20)33(17-21-13-14-22(29)16-23(21)30)27(35)18-34(39(3,37)38)25-12-8-7-11-24(25)31/h4-14,16,19,26H,15,17-18H2,1-3H3,(H,32,36)/t26-/m1/s1.

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

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 594.54 g/mol, XLogP of 5.06, 11 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-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100530840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).