Molecule

ID:133680

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₈N₁₄O₁₀S
Molecular Mass
985.16352
Exact Mass
984.49635545
Charge
0
InChI
InChI=1S/C44H68N14O10S/c1-25(2)36(42(67)68)58-40(65)31(12-8-19-51-44(48)49)56-38(63)30(11-7-18-50-43(46)47)55-39(64)32(17-20-69-3)57-41(66)33(22-26-9-5-4-6-10-26)54-35(61)24-52-34(60)23-53-37(62)29(45)21-27-13-15-28(59)16-14-27/h4-6,9-10,13-16,25,29-33,36,59H,7-8,11-12,17-24,45H2,1-3H3,(H,52,60)(H,53,62)(H,54,61)(H,55,64)(H,56,63)(H,57,66)(H,58,65)(H,67,68)(H4,46,47,50)(H4,48,49,51)/t29-,30-,31-,32-,33-,36-/m0/s1
InChIKey
ZBRXWGQCHSFAHM-MWSMAVIUSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
Isomeric Smiles
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
3.5126529
H Acceptors
17
H Donor
16
LogD (pH = 5.5)
-8.981507
LogD (pH = 7.4)
-7.299965
Log P
-6.515467
Molar Refractivity
276.7461
Polarizability
99.23206
Polar Surface Area
411.05
Rotatable Bonds
31
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...