Molecule

ID:4170

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₉N₇O₆S
Molecular Mass
613.72826
Exact Mass
613.268253
Charge
0
InChI
InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
InChIKey
UHMORXPPNXDKHY-LOSJGSFVSA-N
Canonic Smiles
CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)NS(=O)(=O)CC
Isomeric Smiles
N=C(N)c1ccc(CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3c2cc(OCCC)cc3)NS(=O)(=O)CC)cc1
Calculated Properties
JChem
Acid pKa
9.666272
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-2.325224
LogD (pH = 7.4)
-2.079628
Log P
-0.34018362
Molar Refractivity
172.7698
Polarizability
64.23911
Polar Surface Area
222.35
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.01
LOG S
-4.67
Solubility (Water)
1.32e-02 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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