Molecule

ID:132428

General Information
Structure
MolImage
Molecular Formula
C₄₉H₆₂N₁₀O₁₆S₃
Molecular Mass
1143.26898
Exact Mass
1142.35073895
Charge
0
InChI
InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35?,36-,37-,38-,39-/m0/s1
InChIKey
IZTQOLKUZKXIRV-IVVJSLGPSA-N
Canonic Smiles
CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)OS(=O)(=O)O
Isomeric Smiles
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)N
Calculated Properties
JChem
Acid pKa
-2.0350966
H Acceptors
16
H Donor
13
LogD (pH = 5.5)
-6.3377867
LogD (pH = 7.4)
-9.274832
Log P
-2.414598
Molar Refractivity
282.0718
Polarizability
112.05826
Polar Surface Area
426.8
Rotatable Bonds
33
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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