(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

C28H40ClN3O4S — CID 125099153

About (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 125099153) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 125099153
• Molecular Formula: C28H40ClN3O4S
• Molecular Weight: 550.17 g/mol
• Exact Mass: 549.24
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C28H40ClN3O4S/c1-7-21(4)30-28(34)25(8-2)31(19-23-16-14-20(3)15-17-23)27(33)13-10-18-32(37(6,35)36)26-12-9-11-24(29)22(26)5/h9,11-12,14-17,21,25H,7-8,10,13,18-19H2,1-6H3,(H,30,34)/t21-,25+/m1/s1
• InChIKey: SXHBJAXDALSEGX-BWKNWUBXSA-N
• XLogP: 5.23
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.17
LogP ≤ 5	5.23
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-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 125099153) is (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?

The InChIKey is SXHBJAXDALSEGX-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-7-21(4)30-28(34)25(8-2)31(19-23-16-14-20(3)15-17-23)27(33)13-10-18-32(37(6,35)36)26-12-9-11-24(29)22(26)5/h9,11-12,14-17,21,25H,7-8,10,13,18-19H2,1-6H3,(H,30,34)/t21-,25+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 550.17 g/mol, XLogP of 5.23, 13 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-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125099153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).