N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide

C27H35N3O5S — CID 132729187

About N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide

N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide (PubChem CID 132729187) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
• PubChem CID: 132729187
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C27H35N3O5S/c1-6-22(25(32)28-27(3,4)5)29(18-20-15-13-19(2)14-16-20)24(31)12-9-17-30-26(33)21-10-7-8-11-23(21)36(30,34)35/h7-8,10-11,13-16,22H,6,9,12,17-18H2,1-5H3,(H,28,32)
• InChIKey: ZOSKWFAQAMUXFM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide (CID 132729187) is N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?

The InChIKey is ZOSKWFAQAMUXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-6-22(25(32)28-27(3,4)5)29(18-20-15-13-19(2)14-16-20)24(31)12-9-17-30-26(33)21-10-7-8-11-23(21)36(30,34)35/h7-8,10-11,13-16,22H,6,9,12,17-18H2,1-5H3,(H,28,32).

What are the key properties of N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?

N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide has a molecular weight of 513.66 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide is sourced from PubChem (CID 132729187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).