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ChemSpider ID: |
2357681
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Empirical Formula: |
C31H40N4O6
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Molecular Weight: |
564.6725
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Nominal Mass: |
564
Da
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Average Mass: |
564.6725
Da
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Monoisotopic Mass: |
564.294785
Da
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Systematic Name: |
methyl 2-[[2-[[2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoate
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SMILES: |
O=C(OC)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc3c2ccccc2nc3)C(C)C
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InChI: |
InChI=1/C31H40N4O6/c1-19(2)26(29(38)40-6)35-28(37)25(17-21-18-32-23-15-11-10-14-22(21)23)33-27(36)24(16-20-12-8-7-9-13-20)34-30(39)41-31(3,4)5/h7-15,18-19,24-26,32H,16-17H2,1-6H3,(H,33,36)(H,34,39)(H,35,37)
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InChIKey: |
FQGDHIAFDYFGJB-UHFFFAOYAX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
5.63
XLogP:
4.40
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
5.63
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ACD/LogD (pH 7.4): |
5.63
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ACD/BCF (pH 5.5): |
11140.24
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ACD/BCF (pH 7.4): |
11138.86
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ACD/KOC (pH 5.5): |
27420.66
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ACD/KOC (pH 7.4): |
27417.26
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#H bond acceptors: |
10
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#H bond donors: |
4
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#Freely Rotating Bonds: |
14
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Polar Surface Area: |
101.39
Å2
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Index of Refraction: |
1.575
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Molar Refractivity: |
156.25
cm3
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Molar Volume: |
472.1
cm3
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Polarizability: |
61.94
10-24cm3
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Surface Tension: |
48.2
dyne/cm
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Density: |
1.195
g/cm3
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Flash Point: |
449.7
°C
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Enthalpy of Vaporization: |
119.17
kJ/mol
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Boiling Point: |
819.9
°C at 760 mmHg
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Vapour Pressure: |
5.49E-27
mmHg at 25°C
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Descriptors:
0, 0, 0, 4, 1, 0, 0, 8, 2, 0, 0, 0, 20, 9, 6, 0, 15, 9, 4, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.09 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
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