Molecule

ID:134027

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₉N₇O₉S
Molecular Mass
767.89146
Exact Mass
767.33124718
Charge
0
InChI
InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)
InChIKey
NEYNJQRKHLUJRU-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)NCCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
3.996262
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-0.46342382
LogD (pH = 7.4)
-2.111579
Log P
1.0496472
Molar Refractivity
200.0362
Polarizability
79.07773
Polar Surface Area
250.91
Rotatable Bonds
22
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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