Molecule

ID:106414

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₇N₇O₅
Molecular Mass
575.65868
Exact Mass
575.28561732
Charge
0
InChI
InChI=1S/C30H37N7O5/c1-18-15-26(38)42-25-17-20(11-12-21(18)25)35-28(40)23(10-6-14-34-30(31)32)36-29(41)24(16-19-7-3-2-4-8-19)37-27(39)22-9-5-13-33-22/h2-4,7-8,11-12,15,17,22-24,33H,5-6,9-10,13-14,16H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,31,32,34)/t22-,23+,24+/m1/s1
InChIKey
LATXIQYQVGEJJC-SGNDLWITSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1NCCC1)c2
Calculated Properties
JChem
Acid pKa
12.107031
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-4.468716
LogD (pH = 7.4)
-3.3693357
Log P
0.6557583
Molar Refractivity
168.7538
Polarizability
60.359215
Polar Surface Area
187.53
Rotatable Bonds
12
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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