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ChemSpider ID: |
10481870
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Empirical Formula: |
C30H37N3O7
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Molecular Weight: |
551.6307
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Nominal Mass: |
551
Da
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Average Mass: |
551.6307
Da
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Monoisotopic Mass: |
551.263151
Da
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Systematic Name: |
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SMILES: |
O=C(CNC(=O)OC(C)(C)C)N(Cc1ccc(C)o1)C(c2ccc(OC)c(OC)c2)C(=O)NCc3ccccc3
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InChI: |
InChI=1/C30H37N3O7/c1-20-12-14-23(39-20)19-33(26(34)18-32-29(36)40-30(2,3)4)27(22-13-15-24(37-5)25(16-22)38-6)28(35)31-17-21-10-8-7-9-11-21/h7-16,27H,17-19H2,1-6H3,(H,31,35)(H,32,36)
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InChIKey: |
VMMFSZQZVZNXSK-UHFFFAOYAV
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Std. InChI: |
InChI=1S/C30H37N3O7/c1-20-12-14-23(39-20)19-33(26(34)18-32-29(36)40-30(2,3)4)27(22-13-15-24(37-5)25(16-22)38-6)28(35)31-17-21-10-8-7-9-11-21/h7-16,27H,17-19H2,1-6H3,(H,31,35)(H,32,36)
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Std. InChIKey: |
VMMFSZQZVZNXSK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
carbamic acid, N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-[(phenylmethyl)amino]ethyl][(5-methyl-2-furanyl)methyl]amino]-2-oxoethyl]-, 1,1-dimethylethyl ester
tert-butyl (2-{[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl][(5-methylfuran-2-yl)methyl]amino}-2-oxoethyl)carbamate
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ACD/LogP: |
4.63
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
4.62
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ACD/LogD (pH 7.4): |
4.62
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ACD/BCF (pH 5.5): |
1927.07
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ACD/BCF (pH 7.4): |
1926.59
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ACD/KOC (pH 5.5): |
7814.95
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ACD/KOC (pH 7.4): |
7812.99
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#H bond acceptors: |
10
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#H bond donors: |
2
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#Freely Rotating Bonds: |
13
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Polar Surface Area: |
119.34
Å2
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Index of Refraction: |
1.56
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Molar Refractivity: |
149.66
cm3
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Molar Volume: |
462.6
cm3
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Polarizability: |
59.33
10-24cm3
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Surface Tension: |
45.4
dyne/cm
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Density: |
1.192
g/cm3
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Flash Point: |
411.2
°C
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Enthalpy of Vaporization: |
110.19
kJ/mol
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Boiling Point: |
756.3
°C at 760 mmHg
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Vapour Pressure: |
9.11E-23
mmHg at 25°C
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Descriptors:
0, 0, 0, 2, 0, 0, 0, 10, 2, 0, 0, 0, 15, 10, 10, 0, 17, 7, 3, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 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 | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
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