Molecule

ID:106664

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₀N₄O₃S
Molecular Mass
464.6644
Exact Mass
464.28211216
Charge
0
InChI
InChI=1S/C24H40N4O3S/c1-16(2)14-20(28-23(30)21(26)17(3)4)22(29)27-19(12-8-9-13-25)24(31)32-15-18-10-6-5-7-11-18/h5-7,10-11,16-17,19-21H,8-9,12-15,25-26H2,1-4H3,(H,27,29)(H,28,30)/t19-,20-,21+/m0/s1
InChIKey
HTDCPIJZTYNZSC-PCCBWWKXSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)N)CC(C)C
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.476809
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.6892197
LogD (pH = 7.4)
-0.5977671
Log P
2.879174
Molar Refractivity
130.8001
Polarizability
52.123394
Polar Surface Area
127.31
Rotatable Bonds
15
Lipinski's Rule of Five
true
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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