3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C31H34N2O6S — CID 66933211

About 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 66933211) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 66933211
• Molecular Formula: C31H34N2O6S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.21
• IUPAC Name: 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(CN2C(=O)c3ccccc3S2(O)O)cc1)C1CCCC1
• InChI: InChI=1S/C31H34N2O6S/c1-20-22(17-18-28(34)35)9-6-11-26(20)32-30(36)29(23-7-2-3-8-23)24-15-13-21(14-16-24)19-33-31(37)25-10-4-5-12-27(25)40(33,38)39/h4-6,9-16,23,29,38-39H,2-3,7-8,17-19H2,1H3,(H,32,36)(H,34,35)
• InChIKey: LDJJJFNGNAMFPK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 66933211) is 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(CN2C(=O)c3ccccc3S2(O)O)cc1)C1CCCC1.

What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is LDJJJFNGNAMFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-20-22(17-18-28(34)35)9-6-11-26(20)32-30(36)29(23-7-2-3-8-23)24-15-13-21(14-16-24)19-33-31(37)25-10-4-5-12-27(25)40(33,38)39/h4-6,9-16,23,29,38-39H,2-3,7-8,17-19H2,1H3,(H,32,36)(H,34,35).

What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 562.69 g/mol, XLogP of 6.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-cyclopentyl-2-[4-[(1,1-dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 66933211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).