|
|
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
|
ChemSpider ID: |
442587
|
|
Empirical Formula: |
C31H40N4O6
|
|
Molecular Weight: |
564.6725
|
|
Nominal Mass: |
564
Da
|
|
Average Mass: |
564.6725
Da
|
|
Monoisotopic Mass: |
564.294785
Da
|
|
|
|
Systematic Name: |
(2S,4R)-1-[(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-3-methyl-butanoyl]-4-benzyloxy-N-[(1S)-1-formylpropyl]pyrrolidine-2-carboxamide
|
|
SMILES: |
O=C(N2[C@H](C(=O)N[C@H](C=O)CC)C[C@@H](OCc1ccccc1)C2)[C@@H](NC(=O)Cc3ccc(NC(=O)C)cc3)C(C)C
|
|
InChI: |
InChI=1/C31H40N4O6/c1-5-24(18-36)33-30(39)27-16-26(41-19-23-9-7-6-8-10-23)17-35(27)31(40)29(20(2)3)34-28(38)15-22-11-13-25(14-12-22)32-21(4)37/h6-14,18,20,24,26-27,29H,5,15-17,19H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)/t24-,26+,27-,29-/m0/s1
|
|
InChIKey: |
CAXYELNIKFSJHF-BRRPBMHLBI
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
L-Prolinamide, N-[[4-(acetylamino)phenyl]acetyl]-L-valyl-N-[(1S)-1-formylpropyl]-4-(phenylmethoxy)-, (4R)-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
|
LogP: |
ACD/LogP:
2.31
XLogP:
2.60
|
# of Rule of 5 Violations: |
2
|
|
ACD/LogD (pH 5.5): |
2.31
|
ACD/LogD (pH 7.4): |
2.31
|
|
ACD/BCF (pH 5.5): |
33.58
|
ACD/BCF (pH 7.4): |
33.58
|
|
ACD/KOC (pH 5.5): |
430.48
|
ACD/KOC (pH 7.4): |
430.48
|
|
#H bond acceptors: |
10
|
#H bond donors: |
3
|
|
#Freely Rotating Bonds: |
13
|
Polar Surface Area: |
107.54
Å2
|
|
Index of Refraction: |
1.584
|
Molar Refractivity: |
154.67
cm3
|
|
Molar Volume: |
461.5
cm3
|
Polarizability: |
61.31
10-24cm3
|
|
Surface Tension: |
55.2
dyne/cm
|
Density: |
1.22
g/cm3
|
|
Flash Point: |
477.1
°C
|
Enthalpy of Vaporization: |
125.73
kJ/mol
|
|
Boiling Point: |
865.2
°C at 760 mmHg
|
Vapour Pressure: |
2.43E-30
mmHg at 25°C
|
Descriptors:
0, 0, 0, 3, 0, 0, 0, 12, 0, 0, 0, 0, 22, 9, 5, 1, 12, 8, 5, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.77 |
| 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 |
| 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 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
|
|