Molecule

ID:68

General Information
Structure
Molecular Formula
C₃₇H₄₉N₇O₉S
Molecular Mass
767.89146
Exact Mass
767.33124718
Charge
0
InChI
InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1
InChIKey
ALXRNCVIQSDJAO-KRCBVYEFSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OCC(C)C
Isomeric Smiles
S(CC[C@H](NC(=O)[C@@H](NC(=O)CCNC(=O)OCC(C)C)Cc1c2c([nH]c1)cccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)C
Calculated Properties
JChem
Acid pKa
3.996262
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-0.2730803
LogD (pH = 7.4)
-1.9212354
Log P
1.2399907
Molar Refractivity
199.9748
Polarizability
79.07773
Polar Surface Area
250.91
Rotatable Bonds
23
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.57
LOG S
-5.4
Solubility (Water)
3.09e-03 g/l
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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