3-{[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

• ChemBase ID: 2779
• Molecular Formular: C34H37N3O7S
• Molecular Mass: 631.73848
• Monoisotopic Mass: 631.23522154
• SMILES: CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
• Canonical SMILES: CNC(=O)c1cccc(c1)CN1[C@H](COc2ccccc2)[C@@H](O)[C@@H]([C@@H](N(S1(=O)=O)Cc1ccccc1)COc1ccccc1)O
• InChI: InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31+,32+,33+/m0/s1
• InChIKey: CGBDAHCDSVOMCF-LDLFXXLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide
• IUPAC Traditional name: 3-{[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide
• Synonyms: AHA047

Database IDs

• PubChem SID: 46509182; 160966227
• PubChem CID: 46936570

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121606
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.4021013
• LogD (pH = 7.4): 3.4021006
• Log P: 3.4021015
• Molar Refractivity: 170.0295 cm^3
• Polarizability: 67.223595 Å^3
• Polar Surface Area: 128.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.68
• LOG S: -4.3
• Solubility (Water): 3.19e-02 g/l

DETAILS

DrugBank - DB03076

Drug information: experimental