(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide

C25H29Cl2N3O5S — CID 100741666

About (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide (PubChem CID 100741666) has the molecular formula C25H29Cl2N3O5S and a molecular weight of 554.50 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
• PubChem CID: 100741666
• Molecular Formula: C25H29Cl2N3O5S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 553.12
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C25H29Cl2N3O5S/c1-4-16(3)28-24(32)21(5-2)29(15-18-19(26)10-8-11-20(18)27)23(31)13-14-30-25(33)17-9-6-7-12-22(17)36(30,34)35/h6-12,16,21H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,21-/m1/s1
• InChIKey: SERUUFKDDPIZSK-IIBYNOLFSA-N
• XLogP: 4.25
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide (CID 100741666) is (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The InChIKey is SERUUFKDDPIZSK-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5S/c1-4-16(3)28-24(32)21(5-2)29(15-18-19(26)10-8-11-20(18)27)23(31)13-14-30-25(33)17-9-6-7-12-22(17)36(30,34)35/h6-12,16,21H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,21-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide has a molecular weight of 554.50 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide is sourced from PubChem (CID 100741666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).