Molecule

ID:132318

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₉N₅O₈
Molecular Mass
573.63796
Exact Mass
573.27986323
Charge
0
InChI
InChI=1S/C26H35N5O6.C2H4O2/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18;1-2(3)4/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36);1H3,(H,3,4)/t17-,21+,22+;/m1./s1
InChIKey
XZZYKCKUDLGXJA-NJUGUJQKSA-N
Canonic Smiles
CC(=O)O.OCCNC(=O)[C@@H](N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C)Cc1ccccc1
Isomeric Smiles
C[C@H](C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO)NC(=O)[C@H](Cc1ccc(cc1)O)N.CC(=O)O
Calculated Properties
JChem
Acid pKa
9.510376
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.9699023
LogD (pH = 7.4)
-1.2990922
Log P
-0.93769467
Molar Refractivity
137.0224
Polarizability
53.33679
Polar Surface Area
174.09
Rotatable Bonds
13
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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