(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

C24H30ClF2N3O4S — CID 125075913

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 125075913) has the molecular formula C24H30ClF2N3O4S and a molecular weight of 530.04 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 125075913
• Molecular Formula: C24H30ClF2N3O4S
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.16
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C24H30ClF2N3O4S/c1-5-16(3)28-24(32)22(6-2)29(14-17-7-9-18(25)10-8-17)23(31)15-30(35(4,33)34)19-11-12-20(26)21(27)13-19/h7-13,16,22H,5-6,14-15H2,1-4H3,(H,28,32)/t16-,22+/m1/s1
• InChIKey: FLZNKSOXIAZAEH-ZHRRBRCNSA-N
• XLogP: 4.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 125075913) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is FLZNKSOXIAZAEH-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H30ClF2N3O4S/c1-5-16(3)28-24(32)22(6-2)29(14-17-7-9-18(25)10-8-17)23(31)15-30(35(4,33)34)19-11-12-20(26)21(27)13-19/h7-13,16,22H,5-6,14-15H2,1-4H3,(H,28,32)/t16-,22+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 530.04 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125075913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).