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ChemSpider ID: |
14913644
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Empirical Formula: |
C26H28N2O9S
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Molecular Weight: |
544.5735
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Nominal Mass: |
544
Da
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Average Mass: |
544.5735
Da
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Monoisotopic Mass: |
544.15155
Da
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Systematic Name: |
benzyl 6-[(2-benzyloxycarbonylaminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
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SMILES: |
O=S3(=O)C4C(COC(=O)CNC(=O)OCc1ccccc1)C(=O)N4C(C(=O)OCc2ccccc2)C3(C)C
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InChI: |
InChI=1/C26H28N2O9S/c1-26(2)21(24(31)36-14-17-9-5-3-6-10-17)28-22(30)19(23(28)38(26,33)34)16-35-20(29)13-27-25(32)37-15-18-11-7-4-8-12-18/h3-12,19,21,23H,13-16H2,1-2H3,(H,27,32)
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InChIKey: |
YALARYVDZUXABC-UHFFFAOYAU
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LogP: |
ACD/LogP:
3.06
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
3.06
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ACD/LogD (pH 7.4): |
3.06
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ACD/BCF (pH 5.5): |
124.66
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ACD/BCF (pH 7.4): |
124.6
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ACD/KOC (pH 5.5): |
1100.83
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ACD/KOC (pH 7.4): |
1100.32
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#H bond acceptors: |
11
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#H bond donors: |
1
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#Freely Rotating Bonds: |
12
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Polar Surface Area: |
153.76
Å2
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Index of Refraction: |
1.622
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Molar Refractivity: |
134.19
cm3
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Molar Volume: |
381
cm3
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Polarizability: |
53.19
10-24cm3
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Surface Tension: |
65.8
dyne/cm
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Density: |
1.42
g/cm3
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Flash Point: |
417.6
°C
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Enthalpy of Vaporization: |
111.67
kJ/mol
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Boiling Point: |
766.9
°C at 760 mmHg
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Vapour Pressure: |
1.97E-23
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 8, 3, 0, 0, 6, 9, 10, 8, 1, 12, 9, 4, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.04 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.01 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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