Molecule

ID:2466

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄N₆O₄
Molecular Mass
482.57526
Exact Mass
482.2641536
Charge
0
InChI
InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/t17-,20-,21-/m1/s1
InChIKey
HDGWGGCPTVXRNA-DUXKGJEZSA-N
Canonic Smiles
NC(=N)NCCC[C@H](C(=O)Nc1ccccc1)NC(=O)[C@H](N[C@@H](C(=O)O)C)CCc1ccccc1
Isomeric Smiles
C[C@@H](N[C@H](CCc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)Nc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1697743
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-1.5935223
LogD (pH = 7.4)
0.014777865
Log P
0.33698842
Molar Refractivity
144.0709
Polarizability
51.323635
Polar Surface Area
169.43
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.48
LOG S
-4.77
Solubility (Water)
8.86e-03 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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