Molecule

ID:126894

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₂N₁₀O₁₀S₂
Molecular Mass
955.15408
Exact Mass
954.40918023
Charge
0
InChI
InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1
InChIKey
BHSURCCZOBVHJJ-NWOHMYAQSA-N
Canonic Smiles
CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)CCSC)CC(C)C)Cc1nc[nH]c1)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N
Isomeric Smiles
O=C(O)C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCSC)Cc1ccccc1)Cc1c[nH]cn1)CC(C)C)CCSC
Calculated Properties
JChem
Acid pKa
3.6124763
H Acceptors
12
H Donor
11
LogD (pH = 5.5)
-3.0444293
LogD (pH = 7.4)
-2.3824103
Log P
-2.3601365
Molar Refractivity
248.2052
Polarizability
97.11394
Polar Surface Area
329.92
Rotatable Bonds
29
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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