Molecule

ID:130446

General Information
Structure
MolImage
Molecular Formula
C₃₅H₄₉N₁₁O₉S₂
Molecular Mass
831.96186
Exact Mass
831.3156142
Charge
0
InChI
InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
InChIKey
CZKPOZZJODAYPZ-LROMGURASA-N
Canonic Smiles
OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCNC(=N)N)NC(=O)CCSSC[C@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)Cc1c[nH]c3c1cccc3)CCC2)C(=O)N
Isomeric Smiles
NC(=O)[C@H]1CSSCCC(=O)N[C@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1
Calculated Properties
JChem
LogD (pH = 7.4)
-5.06
LogD (pH = 5.5)
-5.07
Log P
-5.06
Rotatable Bonds
10
H Donor
11
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
11.85
Polar Surface Area
323.89
Polarizability
84.02
Molar Refractivity
219.84
LOG S
-3.64
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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