Molecule

ID:132681

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₉N₅O₇
Molecular Mass
497.58506
Exact Mass
497.28494861
Charge
0
InChI
InChI=1S/C21H35N5O5.C2H4O2/c22-11-3-1-5-16(24)19(28)26-18(13-14-7-9-15(27)10-8-14)20(29)25-17(21(30)31)6-2-4-12-23;1-2(3)4/h7-10,16-18,27H,1-6,11-13,22-24H2,(H,25,29)(H,26,28)(H,30,31);1H3,(H,3,4)/t16-,17-,18-;/m0./s1
InChIKey
OXXOYNFTOCTMGG-UVJOBNTFSA-N
Canonic Smiles
CC(=O)O.NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)Cc1ccc(cc1)O)N
Isomeric Smiles
CC(=O)O.c1cc(ccc1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N)O
Calculated Properties
JChem
Acid pKa
3.506361
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-8.336904
LogD (pH = 7.4)
-6.0302277
Log P
-3.7569938
Molar Refractivity
116.3164
Polarizability
46.09961
Polar Surface Area
193.79
Rotatable Bonds
15
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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