Molecule

ID:38398

General Information
Structure
MolImage
Molecular Formula
C₃₄H₄₀N₄O₇S
Molecular Mass
648.769
Exact Mass
648.26177064
Charge
0
InChI
InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m0/s1
InChIKey
HNICLNKVURBTKV-NDEPHWFRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C(=N)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1c(c(c2c(c1C)CC(O2)(C)C)C)C
Calculated Properties
JChem
Acid pKa
3.3830805
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
3.9379342
LogD (pH = 7.4)
2.5561059
Log P
4.237705
Molar Refractivity
185.1501
Polarizability
68.79857
Polar Surface Area
166.91
Rotatable Bonds
10
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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