3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile

• ChemBase ID: 2841
• Molecular Formular: C32H30N4O6S
• Molecular Mass: 598.6688
• Monoisotopic Mass: 598.1886057
• SMILES: O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)S(=O)(=O)c1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)[C@H](N(C(=O)N1Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1
• InChIKey: UYUWNNRWESUYOB-FIRIVFDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-ylsulfonyl]benzonitrile
• Synonyms: 3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile

Database IDs

• PubChem SID: 46508567; 160966289
• PubChem CID: 448667

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1871395
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.5198507
• LogD (pH = 7.4): 4.5129194
• Log P: 4.5199394
• Molar Refractivity: 161.2852 cm^3
• Polarizability: 62.560013 Å^3
• Polar Surface Area: 145.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.57
• LOG S: -4.63
• Solubility (Water): 1.41e-02 g/l

DETAILS

DrugBank - DB03141

Drug information: experimental