Molecule

ID:4262

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₆N₆O₈
Molecular Mass
618.72164
Exact Mass
618.33771246
Charge
0
InChI
InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
InChIKey
LIVSSCDUYUOZEL-GLXPMXKMSA-N
Canonic Smiles
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)CC(C)C
Isomeric Smiles
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1noc(C)c1)C(C)C
Calculated Properties
JChem
Acid pKa
11.7078
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.97260165
LogD (pH = 7.4)
0.97258335
Log P
0.9726023
Molar Refractivity
161.5812
Polarizability
61.766586
Polar Surface Area
197.83
Rotatable Bonds
17
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.35
LOG S
-3.92
Solubility (Water)
7.44e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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