(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C25H34ClN3O4S — CID 100645412

About (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100645412) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100645412
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C25H34ClN3O4S/c1-6-19(4)27-25(31)22(7-2)28(16-20-11-9-8-10-12-20)24(30)17-29(34(5,32)33)23-15-21(26)14-13-18(23)3/h8-15,19,22H,6-7,16-17H2,1-5H3,(H,27,31)/t19-,22+/m0/s1
• InChIKey: UCAWECWHPMAZPV-SIKLNZKXSA-N
• XLogP: 4.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100645412) is (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is UCAWECWHPMAZPV-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-6-19(4)27-25(31)22(7-2)28(16-20-11-9-8-10-12-20)24(30)17-29(34(5,32)33)23-15-21(26)14-13-18(23)3/h8-15,19,22H,6-7,16-17H2,1-5H3,(H,27,31)/t19-,22+/m0/s1.

What are the key properties of (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 508.08 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100645412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).