Molecule

ID:106408

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₉N₉O₆
Molecular Mass
621.68736
Exact Mass
621.30233001
Charge
0
InChI
InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23-/m0/s1
InChIKey
DLELKZFCVLJXKZ-GOTSBHOMSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)OCc1ccccc1
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)c2
Calculated Properties
JChem
Acid pKa
12.453175
H Acceptors
10
H Donor
9
LogD (pH = 5.5)
-4.060114
LogD (pH = 7.4)
-4.0528
Log P
0.22378425
Molar Refractivity
188.3762
Polarizability
63.306725
Polar Surface Area
246.63
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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