Molecule

ID:4306

General Information
Structure
Molecular Formula
C₂₆H₃₃N₇O₅S
Molecular Mass
555.64912
Exact Mass
555.22638819
Charge
0
InChI
InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1
InChIKey
FJGWLOKDOKYXMU-FCHUYYIVSA-N
Canonic Smiles
CCS(=O)(=O)N[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)Cc1c[nH]c2c1cccc2
Isomeric Smiles
N=C(N)c1ccc(CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)CC)cc1
Calculated Properties
JChem
Acid pKa
9.65487
H Acceptors
7
H Donor
7
LogD (pH = 5.5)
-3.0467718
LogD (pH = 7.4)
-2.7963517
Log P
-1.0225408
Molar Refractivity
157.034
Polarizability
58.032845
Polar Surface Area
213.12
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.29
LOG S
-4.42
Solubility (Water)
2.12e-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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