(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide

C25H29Cl2N3O5S — CID 100602688

About (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide (PubChem CID 100602688) has the molecular formula C25H29Cl2N3O5S and a molecular weight of 554.50 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
• PubChem CID: 100602688
• Molecular Formula: C25H29Cl2N3O5S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 553.12
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C25H29Cl2N3O5S/c1-3-14-28-24(32)21(4-2)29(16-18-19(26)10-7-11-20(18)27)23(31)13-8-15-30-25(33)17-9-5-6-12-22(17)36(30,34)35/h5-7,9-12,21H,3-4,8,13-16H2,1-2H3,(H,28,32)/t21-/m1/s1
• InChIKey: IWADKZUPHQYZLV-OAQYLSRUSA-N
• XLogP: 4.25
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• 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)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide (CID 100602688) is (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?

The InChIKey is IWADKZUPHQYZLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5S/c1-3-14-28-24(32)21(4-2)29(16-18-19(26)10-7-11-20(18)27)23(31)13-8-15-30-25(33)17-9-5-6-12-22(17)36(30,34)35/h5-7,9-12,21H,3-4,8,13-16H2,1-2H3,(H,28,32)/t21-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide has a molecular weight of 554.50 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100602688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).